2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;27-(2-phenanthren-3-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene;27-(2-phenanthren-9-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene

C192H106N16S2 — CID 158908268

About 2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;27-(2-phenanthren-3-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene;27-(2-phenanthren-9-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene

2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;27-(2-phenanthren-3-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene;27-(2-phenanthren-9-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene (PubChem CID 158908268) has the molecular formula C192H106N16S2 and a molecular weight of 2701.21 g/mol. Its IUPAC name is 2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;27-(2-phenanthren-3-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene;27-(2-phenanthren-9-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene.

Molecular Properties

• Compound Name: 2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;27-(2-phenanthren-3-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene;27-(2-phenanthren-9-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene
• PubChem CID: 158908268
• Molecular Formula: C192H106N16S2
• Molecular Weight: 2701.21 g/mol
• Exact Mass: 2698.82
• IUPAC Name: 2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;27-(2-phenanthren-3-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene;27-(2-phenanthren-9-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene
• SMILES: c1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6n6c7cc8ccccc8cc7c(cc43)c56)nc3c2sc2ccccc23)cc1.c1ccc2cc(-c3nc(-n4c5ccccc5c5c6c7ccccc7n7c8cc9ccccc9cc8c(cc54)c67)nc4c3sc3ccccc34)ccc2c1.c1ccc2cc3c(cc2c1)c1cc2c(c4ccccc4n2-c2nc(-c4cc5ccccc5c5ccccc45)nc4ccccc24)c2c4ccccc4n3c12.c1ccc2cc3c(cc2c1)c1cc2c(c4ccccc4n2-c2nc(-c4ccc5ccc6ccccc6c5c4)nc4ccccc24)c2c4ccccc4n3c12
• InChI: InChI=1S/2C50H28N4.C48H26N4S.C44H24N4S/c1-2-13-32-27-44-39(25-31(32)12-1)40-28-45-46(47-37-17-7-9-19-42(37)53(44)48(40)47)36-16-6-10-20-43(36)54(45)50-35-15-5-8-18-41(35)51-49(52-50)33-24-23-30-22-21-29-11-3-4-14-34(29)38(30)26-33;1-2-14-30-27-44-38(25-29(30)13-1)39-28-45-46(47-37-21-9-11-23-42(37)53(44)48(39)47)36-20-8-12-24-43(36)54(45)50-35-19-7-10-22-41(35)51-49(52-50)40-26-31-15-3-4-16-32(31)33-17-5-6-18-34(33)40;1-2-12-28-23-31(22-21-27(28)11-1)44-47-45(34-17-7-10-20-41(34)53-47)50-48(49-44)52-38-19-9-5-15-32(38)42-40(52)26-36-35-24-29-13-3-4-14-30(29)25-39(35)51-37-18-8-6-16-33(37)43(42)46(36)51;1-2-12-25(13-3-1)40-43-41(30-18-8-11-21-37(30)49-43)46-44(45-40)48-34-20-10-6-16-28(34)38-36(48)24-32-31-22-26-14-4-5-15-27(26)23-35(31)47-33-19-9-7-17-29(33)39(38)42(32)47/h2*1-28H;1-26H;1-24H
• InChIKey: JGHZFPSWFWWQNG-UHFFFAOYSA-N
• XLogP: 50.98
• TPSA: 140.48 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2701.21
LogP ≤ 5	50.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;27-(2-phenanthren-3-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene;27-(2-phenanthren-9-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene?

The IUPAC name of 2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;27-(2-phenanthren-3-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene;27-(2-phenanthren-9-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene (CID 158908268) is 2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;27-(2-phenanthren-3-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene;27-(2-phenanthren-9-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene.

What is the SMILES notation for 2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;27-(2-phenanthren-3-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene;27-(2-phenanthren-9-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene?

The canonical SMILES for 2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;27-(2-phenanthren-3-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene;27-(2-phenanthren-9-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene is c1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6n6c7cc8ccccc8cc7c(cc43)c56)nc3c2sc2ccccc23)cc1.c1ccc2cc(-c3nc(-n4c5ccccc5c5c6c7ccccc7n7c8cc9ccccc9cc8c(cc54)c67)nc4c3sc3ccccc34)ccc2c1.c1ccc2cc3c(cc2c1)c1cc2c(c4ccccc4n2-c2nc(-c4cc5ccccc5c5ccccc45)nc4ccccc24)c2c4ccccc4n3c12.c1ccc2cc3c(cc2c1)c1cc2c(c4ccccc4n2-c2nc(-c4ccc5ccc6ccccc6c5c4)nc4ccccc24)c2c4ccccc4n3c12.

What is the InChIKey of 2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;27-(2-phenanthren-3-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene;27-(2-phenanthren-9-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene?

The InChIKey is JGHZFPSWFWWQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C50H28N4.C48H26N4S.C44H24N4S/c1-2-13-32-27-44-39(25-31(32)12-1)40-28-45-46(47-37-17-7-9-19-42(37)53(44)48(40)47)36-16-6-10-20-43(36)54(45)50-35-15-5-8-18-41(35)51-49(52-50)33-24-23-30-22-21-29-11-3-4-14-34(29)38(30)26-33;1-2-14-30-27-44-38(25-29(30)13-1)39-28-45-46(47-37-21-9-11-23-42(37)53(44)48(39)47)36-20-8-12-24-43(36)54(45)50-35-19-7-10-22-41(35)51-49(52-50)40-26-31-15-3-4-16-32(31)33-17-5-6-18-34(33)40;1-2-12-28-23-31(22-21-27(28)11-1)44-47-45(34-17-7-10-20-41(34)53-47)50-48(49-44)52-38-19-9-5-15-32(38)42-40(52)26-36-35-24-29-13-3-4-14-30(29)25-39(35)51-37-18-8-6-16-33(37)43(42)46(36)51;1-2-12-25(13-3-1)40-43-41(30-18-8-11-21-37(30)49-43)46-44(45-40)48-34-20-10-6-16-28(34)38-36(48)24-32-31-22-26-14-4-5-15-27(26)23-35(31)47-33-19-9-7-17-29(33)39(38)42(32)47/h2*1-28H;1-26H;1-24H.

What are the key properties of 2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;27-(2-phenanthren-3-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene;27-(2-phenanthren-9-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene?

2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;27-(2-phenanthren-3-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene;27-(2-phenanthren-9-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene has a molecular weight of 2701.21 g/mol, XLogP of 50.98, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;27-(2-phenanthren-3-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene;27-(2-phenanthren-9-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene is sourced from PubChem (CID 158908268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).