2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-[3-[27-(4-naphthalen-2-ylquinazolin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-14-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine

C96H51N9S — CID 138708812

About 2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-[3-[27-(4-naphthalen-2-ylquinazolin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-14-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine

2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-[3-[27-(4-naphthalen-2-ylquinazolin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-14-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 138708812) has the molecular formula C96H51N9S and a molecular weight of 1362.59 g/mol. Its IUPAC name is 2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-[3-[27-(4-naphthalen-2-ylquinazolin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-14-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-[3-[27-(4-naphthalen-2-ylquinazolin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-14-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 138708812
• Molecular Formula: C96H51N9S
• Molecular Weight: 1362.59 g/mol
• Exact Mass: 1361.40
• IUPAC Name: 2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-[3-[27-(4-naphthalen-2-ylquinazolin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-14-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc2cc(-c3nc(-n4c5ccccc5c5c6c7cccc(-c8ccc9c(c8)c8ccccc8n9-c8nc(-n9c%10ccccc%10c%10c%11c%12ccccc%12n%12c%13ccc%14ccccc%14c%13c(cc%109)c%11%12)nc9c8sc8ccccc89)c7n7c8ccc9ccccc9c8c(cc54)c67)nc4ccccc34)ccc2c1
• InChI: InChI=1S/C96H51N9S/c1-2-23-55-48-57(41-40-52(55)20-1)88-62-27-7-13-34-71(62)97-95(98-88)103-74-37-16-10-29-64(74)85-80(103)51-70-83-59-25-6-4-22-54(59)43-47-78(83)105-90-60(32-19-33-67(90)87(85)92(70)105)56-44-45-76-68(49-56)61-26-8-14-35-72(61)102(76)94-93-89(66-31-12-18-39-81(66)106-93)99-96(100-94)104-75-38-17-9-28-63(75)84-79(104)50-69-82-58-24-5-3-21-53(58)42-46-77(82)101-73-36-15-11-30-65(73)86(84)91(69)101/h1-51H
• InChIKey: JWYQXEDBRCMJKQ-UHFFFAOYSA-N
• XLogP: 25.17
• TPSA: 75.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1362.59
LogP ≤ 5	25.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-[3-[27-(4-naphthalen-2-ylquinazolin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-14-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-[3-[27-(4-naphthalen-2-ylquinazolin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-14-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 138708812) is 2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-[3-[27-(4-naphthalen-2-ylquinazolin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-14-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-[3-[27-(4-naphthalen-2-ylquinazolin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-14-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-[3-[27-(4-naphthalen-2-ylquinazolin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-14-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2cc(-c3nc(-n4c5ccccc5c5c6c7cccc(-c8ccc9c(c8)c8ccccc8n9-c8nc(-n9c%10ccccc%10c%10c%11c%12ccccc%12n%12c%13ccc%14ccccc%14c%13c(cc%109)c%11%12)nc9c8sc8ccccc89)c7n7c8ccc9ccccc9c8c(cc54)c67)nc4ccccc34)ccc2c1.

What is the InChIKey of 2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-[3-[27-(4-naphthalen-2-ylquinazolin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-14-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is JWYQXEDBRCMJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H51N9S/c1-2-23-55-48-57(41-40-52(55)20-1)88-62-27-7-13-34-71(62)97-95(98-88)103-74-37-16-10-29-64(74)85-80(103)51-70-83-59-25-6-4-22-54(59)43-47-78(83)105-90-60(32-19-33-67(90)87(85)92(70)105)56-44-45-76-68(49-56)61-26-8-14-35-72(61)102(76)94-93-89(66-31-12-18-39-81(66)106-93)99-96(100-94)104-75-38-17-9-28-63(75)84-79(104)50-69-82-58-24-5-3-21-53(58)42-46-77(82)101-73-36-15-11-30-65(73)86(84)91(69)101/h1-51H.

What are the key properties of 2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-[3-[27-(4-naphthalen-2-ylquinazolin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-14-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?

2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-[3-[27-(4-naphthalen-2-ylquinazolin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-14-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1362.59 g/mol, XLogP of 25.17, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-4-[3-[27-(4-naphthalen-2-ylquinazolin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-14-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 138708812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).