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-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(9-phenylcarbazol-3-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;13-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene

C172H100N12O — CID 163531586

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-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(9-phenylcarbazol-3-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;13-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene

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-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(9-phenylcarbazol-3-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;13-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene (PubChem CID 163531586) has the molecular formula C172H100N12O and a molecular weight of 2350.77 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-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(9-phenylcarbazol-3-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;13-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene.

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-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(9-phenylcarbazol-3-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;13-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene
• PubChem CID: 163531586
• Molecular Formula: C172H100N12O
• Molecular Weight: 2350.77 g/mol
• Exact Mass: 2348.81
• 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-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(9-phenylcarbazol-3-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;13-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6cc7ccccc7cc6c6c7c8ccccc8c8ccccc8c7ccc65)nc5c4ccc4ccccc45)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6cc7ccccc7cc6c6c7c8ccccc8c8ccccc8c7ccc65)nc5ccc6ccccc6c45)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6cc7ccccc7cc6c6c7c8ccccc8c8ccccc8c7ccc65)nc5oc6ccccc6c45)ccc32)cc1
• InChI: InChI=1S/2C58H34N4.C56H32N4O/c1-2-17-39(18-3-1)61-50-25-13-12-23-44(50)47-33-38(27-30-51(47)61)57-55-40-19-7-6-14-35(40)26-29-49(55)59-58(60-57)62-52-31-28-46-43-22-9-8-20-41(43)42-21-10-11-24-45(42)54(46)56(52)48-32-36-15-4-5-16-37(36)34-53(48)62;1-2-17-39(18-3-1)61-50-25-13-12-23-44(50)48-33-38(27-30-51(48)61)56-47-28-26-35-14-6-7-19-40(35)57(47)60-58(59-56)62-52-31-29-46-43-22-9-8-20-41(43)42-21-10-11-24-45(42)54(46)55(52)49-32-36-15-4-5-16-37(36)34-53(49)62;1-2-16-36(17-3-1)59-46-24-12-10-21-40(46)44-31-35(26-28-47(44)59)54-53-43-23-11-13-25-50(43)61-55(53)58-56(57-54)60-48-29-27-42-39-20-7-6-18-37(39)38-19-8-9-22-41(38)51(42)52(48)45-30-33-14-4-5-15-34(33)32-49(45)60/h2*1-34H;1-32H
• InChIKey: DTLSOLHQBPBIME-UHFFFAOYSA-N
• XLogP: 45.36
• TPSA: 120.06 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2350.77
LogP ≤ 5	45.36
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 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-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(9-phenylcarbazol-3-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;13-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene?

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-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(9-phenylcarbazol-3-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;13-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene (CID 163531586) 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-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(9-phenylcarbazol-3-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;13-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene.

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-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(9-phenylcarbazol-3-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;13-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene?

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-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(9-phenylcarbazol-3-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;13-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene is c1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6cc7ccccc7cc6c6c7c8ccccc8c8ccccc8c7ccc65)nc5c4ccc4ccccc45)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6cc7ccccc7cc6c6c7c8ccccc8c8ccccc8c7ccc65)nc5ccc6ccccc6c45)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6cc7ccccc7cc6c6c7c8ccccc8c8ccccc8c7ccc65)nc5oc6ccccc6c45)ccc32)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-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(9-phenylcarbazol-3-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;13-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene?

The InChIKey is DTLSOLHQBPBIME-UHFFFAOYSA-N. The full InChI is InChI=1S/2C58H34N4.C56H32N4O/c1-2-17-39(18-3-1)61-50-25-13-12-23-44(50)47-33-38(27-30-51(47)61)57-55-40-19-7-6-14-35(40)26-29-49(55)59-58(60-57)62-52-31-28-46-43-22-9-8-20-41(43)42-21-10-11-24-45(42)54(46)56(52)48-32-36-15-4-5-16-37(36)34-53(48)62;1-2-17-39(18-3-1)61-50-25-13-12-23-44(50)48-33-38(27-30-51(48)61)56-47-28-26-35-14-6-7-19-40(35)57(47)60-58(59-56)62-52-31-29-46-43-22-9-8-20-41(43)42-21-10-11-24-45(42)54(46)55(52)49-32-36-15-4-5-16-37(36)34-53(49)62;1-2-16-36(17-3-1)59-46-24-12-10-21-40(46)44-31-35(26-28-47(44)59)54-53-43-23-11-13-25-50(43)61-55(53)58-56(57-54)60-48-29-27-42-39-20-7-6-18-37(39)38-19-8-9-22-41(38)51(42)52(48)45-30-33-14-4-5-15-34(33)32-49(45)60/h2*1-34H;1-32H.

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-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(9-phenylcarbazol-3-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;13-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene?

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-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(9-phenylcarbazol-3-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;13-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene has a molecular weight of 2350.77 g/mol, XLogP of 45.36, 9 rotatable bonds, 0 hydrogen bond donors, and 13 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-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(9-phenylcarbazol-3-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;13-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 163531586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).