2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene

C154H91N9O — CID 163790896

About 2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene

2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene (PubChem CID 163790896) has the molecular formula C154H91N9O and a molecular weight of 2083.48 g/mol. Its IUPAC name is 2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
• PubChem CID: 163790896
• Molecular Formula: C154H91N9O
• Molecular Weight: 2083.48 g/mol
• Exact Mass: 2081.73
• IUPAC Name: 2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
• SMILES: c1ccc(-c2ccc(-c3nc(-n4c5ccc6ccccc6c5c5c6c7ccccc7c7ccccc7c6ccc54)nc4c3ccc3ccccc34)cc2)cc1.c1ccc(-c2ccc(-c3nc(-n4c5ccc6ccccc6c5c5c6c7ccccc7c7ccccc7c6ccc54)nc4ccc5ccccc5c34)cc2)cc1.c1ccc(-c2ccc(-c3nc(-n4c5ccc6ccccc6c5c5c6c7ccccc7c7ccccc7c6ccc54)nc4oc5ccccc5c34)cc2)cc1
• InChI: InChI=1S/2C52H31N3.C50H29N3O/c1-2-12-32(13-3-1)33-22-24-36(25-23-33)51-48-37-16-6-4-14-34(37)26-29-44(48)53-52(54-51)55-45-30-27-35-15-5-7-17-38(35)49(45)50-46(55)31-28-43-41-20-9-8-18-39(41)40-19-10-11-21-42(40)47(43)50;1-2-12-32(13-3-1)33-22-24-36(25-23-33)50-44-28-26-35-15-5-7-17-38(35)51(44)54-52(53-50)55-45-30-27-34-14-4-6-16-37(34)48(45)49-46(55)31-29-43-41-20-9-8-18-39(41)40-19-10-11-21-42(40)47(43)49;1-2-12-30(13-3-1)31-22-24-33(25-23-31)48-46-40-20-10-11-21-43(40)54-49(46)52-50(51-48)53-41-28-26-32-14-4-5-15-34(32)45(41)47-42(53)29-27-39-37-18-7-6-16-35(37)36-17-8-9-19-38(36)44(39)47/h2*1-31H;1-29H
• InChIKey: MWPZCDBATWBMLH-UHFFFAOYSA-N
• XLogP: 41.07
• TPSA: 105.27 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2083.48
LogP ≤ 5	41.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?

The IUPAC name of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene (CID 163790896) is 2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene.

What is the SMILES notation for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?

The canonical SMILES for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene is c1ccc(-c2ccc(-c3nc(-n4c5ccc6ccccc6c5c5c6c7ccccc7c7ccccc7c6ccc54)nc4c3ccc3ccccc34)cc2)cc1.c1ccc(-c2ccc(-c3nc(-n4c5ccc6ccccc6c5c5c6c7ccccc7c7ccccc7c6ccc54)nc4ccc5ccccc5c34)cc2)cc1.c1ccc(-c2ccc(-c3nc(-n4c5ccc6ccccc6c5c5c6c7ccccc7c7ccccc7c6ccc54)nc4oc5ccccc5c34)cc2)cc1.

What is the InChIKey of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?

The InChIKey is MWPZCDBATWBMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C52H31N3.C50H29N3O/c1-2-12-32(13-3-1)33-22-24-36(25-23-33)51-48-37-16-6-4-14-34(37)26-29-44(48)53-52(54-51)55-45-30-27-35-15-5-7-17-38(35)49(45)50-46(55)31-28-43-41-20-9-8-18-39(41)40-19-10-11-21-42(40)47(43)50;1-2-12-32(13-3-1)33-22-24-36(25-23-33)50-44-28-26-35-15-5-7-17-38(35)51(44)54-52(53-50)55-45-30-27-34-14-4-6-16-37(34)48(45)49-46(55)31-29-43-41-20-9-8-18-39(41)40-19-10-11-21-42(40)47(43)49;1-2-12-30(13-3-1)31-22-24-33(25-23-31)48-46-40-20-10-11-21-43(40)54-49(46)52-50(51-48)53-41-28-26-32-14-4-5-15-34(32)45(41)47-42(53)29-27-39-37-18-7-6-16-35(37)36-17-8-9-19-38(36)44(39)47/h2*1-31H;1-29H.

What are the key properties of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?

2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene has a molecular weight of 2083.48 g/mol, XLogP of 41.07, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine;13-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;13-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 163790896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).