12-(9,9-dimethylfluoren-2-yl)-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-naphthalen-2-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-phenanthren-9-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene

C147H92N12 — CID 163837181

About 12-(9,9-dimethylfluoren-2-yl)-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-naphthalen-2-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-phenanthren-9-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene

12-(9,9-dimethylfluoren-2-yl)-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-naphthalen-2-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-phenanthren-9-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene (PubChem CID 163837181) has the molecular formula C147H92N12 and a molecular weight of 2026.44 g/mol. Its IUPAC name is 12-(9,9-dimethylfluoren-2-yl)-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-naphthalen-2-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-phenanthren-9-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 12-(9,9-dimethylfluoren-2-yl)-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-naphthalen-2-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-phenanthren-9-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
• PubChem CID: 163837181
• Molecular Formula: C147H92N12
• Molecular Weight: 2026.44 g/mol
• Exact Mass: 2024.76
• IUPAC Name: 12-(9,9-dimethylfluoren-2-yl)-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-naphthalen-2-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-phenanthren-9-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-n3c4cc5ccccc5cc4c4cc5c6ccccc6n(-c6nc(-c7ccccc7)c7ccccc7n6)c5cc43)cc21.c1ccc(-c2nc(-n3c4ccccc4c4cc5c6cc7ccccc7cc6n(-c6cc7ccccc7c7ccccc67)c5cc43)nc3ccccc23)cc1.c1ccc(-c2nc(-n3c4ccccc4c4cc5c6cc7ccccc7cc6n(-c6ccc7ccccc7c6)c5cc43)nc3ccccc23)cc1
• InChI: InChI=1S/C51H34N4.C50H30N4.C46H28N4/c1-51(2)42-21-11-8-18-35(42)36-25-24-34(28-43(36)51)54-46-27-33-17-7-6-16-32(33)26-39(46)41-29-40-37-19-10-13-23-45(37)55(48(40)30-47(41)54)50-52-44-22-12-9-20-38(44)49(53-50)31-14-4-3-5-15-31;1-2-14-31(15-3-1)49-39-23-10-12-24-43(39)51-50(52-49)54-44-25-13-11-22-38(44)41-29-42-40-26-32-16-4-5-17-33(32)27-46(40)53(47(42)30-48(41)54)45-28-34-18-6-7-19-35(34)36-20-8-9-21-37(36)45;1-2-13-30(14-3-1)45-36-19-8-10-20-40(36)47-46(48-45)50-41-21-11-9-18-35(41)38-27-39-37-25-32-16-6-7-17-33(32)26-42(37)49(43(39)28-44(38)50)34-23-22-29-12-4-5-15-31(29)24-34/h3-30H,1-2H3;1-30H;1-28H
• InChIKey: OITRSTASHHJASW-UHFFFAOYSA-N
• XLogP: 37.70
• TPSA: 106.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2026.44
LogP ≤ 5	37.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(9,9-dimethylfluoren-2-yl)-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-naphthalen-2-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-phenanthren-9-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene?

The IUPAC name of 12-(9,9-dimethylfluoren-2-yl)-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-naphthalen-2-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-phenanthren-9-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene (CID 163837181) is 12-(9,9-dimethylfluoren-2-yl)-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-naphthalen-2-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-phenanthren-9-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene.

What is the SMILES notation for 12-(9,9-dimethylfluoren-2-yl)-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-naphthalen-2-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-phenanthren-9-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene?

The canonical SMILES for 12-(9,9-dimethylfluoren-2-yl)-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-naphthalen-2-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-phenanthren-9-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene is CC1(C)c2ccccc2-c2ccc(-n3c4cc5ccccc5cc4c4cc5c6ccccc6n(-c6nc(-c7ccccc7)c7ccccc7n6)c5cc43)cc21.c1ccc(-c2nc(-n3c4ccccc4c4cc5c6cc7ccccc7cc6n(-c6cc7ccccc7c7ccccc67)c5cc43)nc3ccccc23)cc1.c1ccc(-c2nc(-n3c4ccccc4c4cc5c6cc7ccccc7cc6n(-c6ccc7ccccc7c6)c5cc43)nc3ccccc23)cc1.

What is the InChIKey of 12-(9,9-dimethylfluoren-2-yl)-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-naphthalen-2-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-phenanthren-9-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene?

The InChIKey is OITRSTASHHJASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N4.C50H30N4.C46H28N4/c1-51(2)42-21-11-8-18-35(42)36-25-24-34(28-43(36)51)54-46-27-33-17-7-6-16-32(33)26-39(46)41-29-40-37-19-10-13-23-45(37)55(48(40)30-47(41)54)50-52-44-22-12-9-20-38(44)49(53-50)31-14-4-3-5-15-31;1-2-14-31(15-3-1)49-39-23-10-12-24-43(39)51-50(52-49)54-44-25-13-11-22-38(44)41-29-42-40-26-32-16-4-5-17-33(32)27-46(40)53(47(42)30-48(41)54)45-28-34-18-6-7-19-35(34)36-20-8-9-21-37(36)45;1-2-13-30(14-3-1)45-36-19-8-10-20-40(36)47-46(48-45)50-41-21-11-9-18-35(41)38-27-39-37-25-32-16-6-7-17-33(32)26-42(37)49(43(39)28-44(38)50)34-23-22-29-12-4-5-15-31(29)24-34/h3-30H,1-2H3;1-30H;1-28H.

What are the key properties of 12-(9,9-dimethylfluoren-2-yl)-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-naphthalen-2-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-phenanthren-9-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene?

12-(9,9-dimethylfluoren-2-yl)-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-naphthalen-2-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-phenanthren-9-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene has a molecular weight of 2026.44 g/mol, XLogP of 37.70, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(9,9-dimethylfluoren-2-yl)-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-naphthalen-2-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene;12-phenanthren-9-yl-16-(4-phenylquinazolin-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene is sourced from PubChem (CID 163837181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).