3-(4-phenylquinazolin-2-yl)-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene;3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene;3-triphenylen-2-yl-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene

C138H79N7 — CID 162068061

About 3-(4-phenylquinazolin-2-yl)-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene;3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene;3-triphenylen-2-yl-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene

3-(4-phenylquinazolin-2-yl)-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene;3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene;3-triphenylen-2-yl-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene (PubChem CID 162068061) has the molecular formula C138H79N7 and a molecular weight of 1835.20 g/mol. Its IUPAC name is 3-(4-phenylquinazolin-2-yl)-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene;3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene;3-triphenylen-2-yl-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene.

Molecular Properties

• Compound Name: 3-(4-phenylquinazolin-2-yl)-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene;3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene;3-triphenylen-2-yl-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene
• PubChem CID: 162068061
• Molecular Formula: C138H79N7
• Molecular Weight: 1835.20 g/mol
• Exact Mass: 1833.64
• IUPAC Name: 3-(4-phenylquinazolin-2-yl)-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene;3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene;3-triphenylen-2-yl-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene
• SMILES: c1ccc(-c2nc(-c3ccc(-n4c5ccc6ccccc6c5c5cc6c7c(cccc7c54)-c4ccccc4-6)cc3)nc3ccccc23)cc1.c1ccc(-c2nc(-n3c4c5cccc6c5c(cc4c4c5ccccc5c5ccccc5c43)-c3ccccc3-6)nc3ccccc23)cc1.c1ccc2c(c1)-c1cccc3c1c-2cc1c2c4ccccc4c4ccccc4c2n(-c2ccc4c5ccccc5c5ccccc5c4c2)c31
• InChI: InChI=1S/C48H27N.C46H27N3.C44H25N3/c1-2-14-31-29(12-1)30-13-3-5-18-35(30)42-26-28(24-25-37(31)42)49-47-41-23-11-22-38-33-16-4-6-19-36(33)43(45(38)41)27-44(47)46-39-20-9-7-15-32(39)34-17-8-10-21-40(34)48(46)49;1-2-12-29(13-3-1)44-36-17-8-9-20-40(36)47-46(48-44)30-21-24-31(25-22-30)49-41-26-23-28-11-4-5-14-32(28)43(41)39-27-38-34-16-7-6-15-33(34)35-18-10-19-37(42(35)38)45(39)49;1-2-13-26(14-3-1)41-34-21-10-11-24-38(34)45-44(46-41)47-42-35-23-12-22-31-28-16-4-5-18-30(28)36(39(31)35)25-37(42)40-32-19-8-6-15-27(32)29-17-7-9-20-33(29)43(40)47/h2*1-27H;1-25H
• InChIKey: ZASDNMIWZLBLMX-UHFFFAOYSA-N
• XLogP: 36.87
• TPSA: 66.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1835.20
LogP ≤ 5	36.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylquinazolin-2-yl)-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene;3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene;3-triphenylen-2-yl-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene?

The IUPAC name of 3-(4-phenylquinazolin-2-yl)-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene;3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene;3-triphenylen-2-yl-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene (CID 162068061) is 3-(4-phenylquinazolin-2-yl)-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene;3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene;3-triphenylen-2-yl-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene.

What is the SMILES notation for 3-(4-phenylquinazolin-2-yl)-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene;3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene;3-triphenylen-2-yl-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene?

The canonical SMILES for 3-(4-phenylquinazolin-2-yl)-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene;3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene;3-triphenylen-2-yl-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene is c1ccc(-c2nc(-c3ccc(-n4c5ccc6ccccc6c5c5cc6c7c(cccc7c54)-c4ccccc4-6)cc3)nc3ccccc23)cc1.c1ccc(-c2nc(-n3c4c5cccc6c5c(cc4c4c5ccccc5c5ccccc5c43)-c3ccccc3-6)nc3ccccc23)cc1.c1ccc2c(c1)-c1cccc3c1c-2cc1c2c4ccccc4c4ccccc4c2n(-c2ccc4c5ccccc5c5ccccc5c4c2)c31.

What is the InChIKey of 3-(4-phenylquinazolin-2-yl)-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene;3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene;3-triphenylen-2-yl-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene?

The InChIKey is ZASDNMIWZLBLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N.C46H27N3.C44H25N3/c1-2-14-31-29(12-1)30-13-3-5-18-35(30)42-26-28(24-25-37(31)42)49-47-41-23-11-22-38-33-16-4-6-19-36(33)43(45(38)41)27-44(47)46-39-20-9-7-15-32(39)34-17-8-10-21-40(34)48(46)49;1-2-12-29(13-3-1)44-36-17-8-9-20-40(36)47-46(48-44)30-21-24-31(25-22-30)49-41-26-23-28-11-4-5-14-32(28)43(41)39-27-38-34-16-7-6-15-33(34)35-18-10-19-37(42(35)38)45(39)49;1-2-13-26(14-3-1)41-34-21-10-11-24-38(34)45-44(46-41)47-42-35-23-12-22-31-28-16-4-5-18-30(28)36(39(31)35)25-37(42)40-32-19-8-6-15-27(32)29-17-7-9-20-33(29)43(40)47/h2*1-27H;1-25H.

What are the key properties of 3-(4-phenylquinazolin-2-yl)-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene;3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene;3-triphenylen-2-yl-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene?

3-(4-phenylquinazolin-2-yl)-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene;3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene;3-triphenylen-2-yl-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene has a molecular weight of 1835.20 g/mol, XLogP of 36.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-phenylquinazolin-2-yl)-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene;3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene;3-triphenylen-2-yl-3-azaoctacyclo[18.10.1.02,18.04,17.05,10.011,16.021,26.027,31]hentriaconta-1,4(17),5,7,9,11,13,15,18,20(31),21,23,25,27,29-pentadecaene is sourced from PubChem (CID 162068061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).