2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-[3-phenyl-5-[4-[13-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-25-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine

C106H60N6OS — CID 166821433

About 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-[3-phenyl-5-[4-[13-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-25-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine

2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-[3-phenyl-5-[4-[13-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-25-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 166821433) has the molecular formula C106H60N6OS and a molecular weight of 1465.75 g/mol. Its IUPAC name is 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-[3-phenyl-5-[4-[13-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-25-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-[3-phenyl-5-[4-[13-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-25-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 166821433
• Molecular Formula: C106H60N6OS
• Molecular Weight: 1465.75 g/mol
• Exact Mass: 1464.45
• IUPAC Name: 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-[3-phenyl-5-[4-[13-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-25-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
• SMILES: c1ccc(-c2cc(-c3ccc(-c4cccc5c4c4ccccc4c4ccc6c(c7cc8ccccc8cc7n6-c6nc(-c7cccc(-c8ccccc8)c7)c7c(n6)sc6ccccc67)c45)cc3)cc(-c3nc(-n4c5cc6ccccc6cc5c5c6c7ccccc7c7ccccc7c6ccc54)nc4oc5ccccc5c34)c2)cc1
• InChI: InChI=1S/C106H60N6OS/c1-3-23-61(24-4-1)65-31-21-32-70(53-65)101-100-84-40-18-20-44-93(84)114-104(100)110-106(107-101)112-89-52-50-82-78-36-14-15-37-79(78)94-74(41-22-42-85(94)96(82)98(89)87-58-67-28-8-10-30-69(67)60-91(87)112)64-47-45-63(46-48-64)72-54-71(62-25-5-2-6-26-62)55-73(56-72)102-99-83-39-17-19-43-92(83)113-103(99)109-105(108-102)111-88-51-49-81-77-35-12-11-33-75(77)76-34-13-16-38-80(76)95(81)97(88)86-57-66-27-7-9-29-68(66)59-90(86)111/h1-60H
• InChIKey: JYXQMYCWSPJHKN-UHFFFAOYSA-N
• XLogP: 28.96
• TPSA: 74.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1465.75
LogP ≤ 5	28.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-[3-phenyl-5-[4-[13-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-25-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-[3-phenyl-5-[4-[13-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-25-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine (CID 166821433) is 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-[3-phenyl-5-[4-[13-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-25-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-[3-phenyl-5-[4-[13-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-25-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-[3-phenyl-5-[4-[13-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-25-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2cc(-c3ccc(-c4cccc5c4c4ccccc4c4ccc6c(c7cc8ccccc8cc7n6-c6nc(-c7cccc(-c8ccccc8)c7)c7c(n6)sc6ccccc67)c45)cc3)cc(-c3nc(-n4c5cc6ccccc6cc5c5c6c7ccccc7c7ccccc7c6ccc54)nc4oc5ccccc5c34)c2)cc1.

What is the InChIKey of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-[3-phenyl-5-[4-[13-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-25-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine?

The InChIKey is JYXQMYCWSPJHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H60N6OS/c1-3-23-61(24-4-1)65-31-21-32-70(53-65)101-100-84-40-18-20-44-93(84)114-104(100)110-106(107-101)112-89-52-50-82-78-36-14-15-37-79(78)94-74(41-22-42-85(94)96(82)98(89)87-58-67-28-8-10-30-69(67)60-91(87)112)64-47-45-63(46-48-64)72-54-71(62-25-5-2-6-26-62)55-73(56-72)102-99-83-39-17-19-43-92(83)113-103(99)109-105(108-102)111-88-51-49-81-77-35-12-11-33-75(77)76-34-13-16-38-80(76)95(81)97(88)86-57-66-27-7-9-29-68(66)59-90(86)111/h1-60H.

What are the key properties of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-[3-phenyl-5-[4-[13-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-25-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine?

2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-[3-phenyl-5-[4-[13-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-25-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 1465.75 g/mol, XLogP of 28.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-[3-phenyl-5-[4-[13-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-25-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 166821433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).