27-(4-carbazol-9-ylquinazolin-2-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-(4-phenanthren-9-ylquinazolin-2-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-[4-(4-phenylphenyl)quinazolin-2-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

C146H83N13 — CID 161463062

About 27-(4-carbazol-9-ylquinazolin-2-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-(4-phenanthren-9-ylquinazolin-2-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-[4-(4-phenylphenyl)quinazolin-2-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-(4-carbazol-9-ylquinazolin-2-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-(4-phenanthren-9-ylquinazolin-2-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-[4-(4-phenylphenyl)quinazolin-2-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 161463062) has the molecular formula C146H83N13 and a molecular weight of 2019.36 g/mol. Its IUPAC name is 27-(4-carbazol-9-ylquinazolin-2-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-(4-phenanthren-9-ylquinazolin-2-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-[4-(4-phenylphenyl)quinazolin-2-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: 27-(4-carbazol-9-ylquinazolin-2-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-(4-phenanthren-9-ylquinazolin-2-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-[4-(4-phenylphenyl)quinazolin-2-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: 161463062
• Molecular Formula: C146H83N13
• Molecular Weight: 2019.36 g/mol
• Exact Mass: 2017.69
• IUPAC Name: 27-(4-carbazol-9-ylquinazolin-2-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-(4-phenanthren-9-ylquinazolin-2-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-[4-(4-phenylphenyl)quinazolin-2-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(-c2ccc(-c3nc(-n4c5ccccc5c5c6c7ccccc7n7c8cc9ccccc9cc8c(cc54)c67)nc4ccccc34)cc2)cc1.c1ccc2cc3c(cc2c1)c1cc2c(c4ccccc4n2-c2nc(-c4cc5ccccc5c5ccccc45)c4ccccc4n2)c2c4ccccc4n3c12.c1ccc2cc3c(cc2c1)c1cc2c(c4ccccc4n2-c2nc(-n4c5ccccc5c5ccccc54)c4ccccc4n2)c2c4ccccc4n3c12
• InChI: InChI=1S/C50H28N4.C48H27N5.C48H28N4/c1-2-14-30-27-44-38(25-29(30)13-1)40-28-45-46(47-37-21-9-11-23-42(37)53(44)49(40)47)36-20-8-12-24-43(36)54(45)50-51-41-22-10-7-19-35(41)48(52-50)39-26-31-15-3-4-16-32(31)33-17-5-6-18-34(33)39;1-2-14-29-26-42-35(25-28(29)13-1)36-27-43-44(45-34-19-7-11-23-40(34)51(42)46(36)45)33-18-6-12-24-41(33)53(43)48-49-37-20-8-3-17-32(37)47(50-48)52-38-21-9-4-15-30(38)31-16-5-10-22-39(31)52;1-2-12-29(13-3-1)30-22-24-31(25-23-30)46-34-16-6-9-19-39(34)49-48(50-46)52-41-21-11-7-17-35(41)44-43(52)28-38-37-26-32-14-4-5-15-33(32)27-42(37)51-40-20-10-8-18-36(40)45(44)47(38)51/h1-28H;1-27H;1-28H
• InChIKey: WCBMOHQGKPEAGP-UHFFFAOYSA-N
• XLogP: 37.50
• TPSA: 110.29 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2019.36
LogP ≤ 5	37.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27-(4-carbazol-9-ylquinazolin-2-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-(4-phenanthren-9-ylquinazolin-2-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-[4-(4-phenylphenyl)quinazolin-2-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 27-(4-carbazol-9-ylquinazolin-2-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-(4-phenanthren-9-ylquinazolin-2-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-[4-(4-phenylphenyl)quinazolin-2-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 161463062) is 27-(4-carbazol-9-ylquinazolin-2-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-(4-phenanthren-9-ylquinazolin-2-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-[4-(4-phenylphenyl)quinazolin-2-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 27-(4-carbazol-9-ylquinazolin-2-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-(4-phenanthren-9-ylquinazolin-2-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-[4-(4-phenylphenyl)quinazolin-2-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 27-(4-carbazol-9-ylquinazolin-2-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-(4-phenanthren-9-ylquinazolin-2-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-[4-(4-phenylphenyl)quinazolin-2-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(-c2ccc(-c3nc(-n4c5ccccc5c5c6c7ccccc7n7c8cc9ccccc9cc8c(cc54)c67)nc4ccccc34)cc2)cc1.c1ccc2cc3c(cc2c1)c1cc2c(c4ccccc4n2-c2nc(-c4cc5ccccc5c5ccccc45)c4ccccc4n2)c2c4ccccc4n3c12.c1ccc2cc3c(cc2c1)c1cc2c(c4ccccc4n2-c2nc(-n4c5ccccc5c5ccccc54)c4ccccc4n2)c2c4ccccc4n3c12.

What is the InChIKey of 27-(4-carbazol-9-ylquinazolin-2-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-(4-phenanthren-9-ylquinazolin-2-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-[4-(4-phenylphenyl)quinazolin-2-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 WCBMOHQGKPEAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4.C48H27N5.C48H28N4/c1-2-14-30-27-44-38(25-29(30)13-1)40-28-45-46(47-37-21-9-11-23-42(37)53(44)49(40)47)36-20-8-12-24-43(36)54(45)50-51-41-22-10-7-19-35(41)48(52-50)39-26-31-15-3-4-16-32(31)33-17-5-6-18-34(33)39;1-2-14-29-26-42-35(25-28(29)13-1)36-27-43-44(45-34-19-7-11-23-40(34)51(42)46(36)45)33-18-6-12-24-41(33)53(43)48-49-37-20-8-3-17-32(37)47(50-48)52-38-21-9-4-15-30(38)31-16-5-10-22-39(31)52;1-2-12-29(13-3-1)30-22-24-31(25-23-30)46-34-16-6-9-19-39(34)49-48(50-46)52-41-21-11-7-17-35(41)44-43(52)28-38-37-26-32-14-4-5-15-33(32)27-42(37)51-40-20-10-8-18-36(40)45(44)47(38)51/h1-28H;1-27H;1-28H.

What are the key properties of 27-(4-carbazol-9-ylquinazolin-2-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-(4-phenanthren-9-ylquinazolin-2-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-[4-(4-phenylphenyl)quinazolin-2-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-(4-carbazol-9-ylquinazolin-2-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-(4-phenanthren-9-ylquinazolin-2-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-[4-(4-phenylphenyl)quinazolin-2-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 2019.36 g/mol, XLogP of 37.50, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(4-carbazol-9-ylquinazolin-2-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-(4-phenanthren-9-ylquinazolin-2-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-[4-(4-phenylphenyl)quinazolin-2-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 161463062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).