13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-(4-phenanthren-9-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-phenanthren-9-yl-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene

C125H77N9 — CID 161256267

About 13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-(4-phenanthren-9-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-phenanthren-9-yl-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene

13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-(4-phenanthren-9-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-phenanthren-9-yl-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene (PubChem CID 161256267) has the molecular formula C125H77N9 and a molecular weight of 1705.05 g/mol. Its IUPAC name is 13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-(4-phenanthren-9-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-phenanthren-9-yl-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene.

Molecular Properties

• Compound Name: 13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-(4-phenanthren-9-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-phenanthren-9-yl-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene
• PubChem CID: 161256267
• Molecular Formula: C125H77N9
• Molecular Weight: 1705.05 g/mol
• Exact Mass: 1703.63
• IUPAC Name: 13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-(4-phenanthren-9-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-phenanthren-9-yl-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc4cc(-c5ccc6c7ccc8cccnc8c7c7nc8ccccc8n7c6c5)ccc4c3)cc21.c1ccc2c(c1)cc(-c1ccc(-c3ccc4c5ccc6cccnc6c5c5nc6ccccc6n5c4c3)cc1)c1ccccc12.c1ccc2c(c1)cc(-c1ccc3c4ccc5cccnc5c4c4nc5ccccc5n4c3c1)c1ccccc12
• InChI: InChI=1S/C47H31N3.C42H25N3.C36H21N3/c1-47(2)39-10-4-3-9-35(39)36-20-18-33(26-40(36)47)31-15-13-30-25-32(16-14-29(30)24-31)34-19-21-37-38-22-17-28-8-7-23-48-45(28)44(38)46-49-41-11-5-6-12-42(41)50(46)43(37)27-34;1-2-10-31-30(8-1)24-36(33-12-4-3-11-32(31)33)27-17-15-26(16-18-27)29-20-21-34-35-22-19-28-9-7-23-43-41(28)40(35)42-44-37-13-5-6-14-38(37)45(42)39(34)25-29;1-2-10-25-23(8-1)20-30(27-12-4-3-11-26(25)27)24-16-17-28-29-18-15-22-9-7-19-37-35(22)34(29)36-38-31-13-5-6-14-32(31)39(36)33(28)21-24/h3-27H,1-2H3;1-25H;1-21H
• InChIKey: VBYMWXGOTMLLLF-UHFFFAOYSA-N
• XLogP: 32.43
• TPSA: 90.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1705.05
LogP ≤ 5	32.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-(4-phenanthren-9-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-phenanthren-9-yl-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene?

The IUPAC name of 13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-(4-phenanthren-9-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-phenanthren-9-yl-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene (CID 161256267) is 13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-(4-phenanthren-9-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-phenanthren-9-yl-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene.

What is the SMILES notation for 13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-(4-phenanthren-9-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-phenanthren-9-yl-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene?

The canonical SMILES for 13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-(4-phenanthren-9-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-phenanthren-9-yl-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene is CC1(C)c2ccccc2-c2ccc(-c3ccc4cc(-c5ccc6c7ccc8cccnc8c7c7nc8ccccc8n7c6c5)ccc4c3)cc21.c1ccc2c(c1)cc(-c1ccc(-c3ccc4c5ccc6cccnc6c5c5nc6ccccc6n5c4c3)cc1)c1ccccc12.c1ccc2c(c1)cc(-c1ccc3c4ccc5cccnc5c4c4nc5ccccc5n4c3c1)c1ccccc12.

What is the InChIKey of 13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-(4-phenanthren-9-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-phenanthren-9-yl-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene?

The InChIKey is VBYMWXGOTMLLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3.C42H25N3.C36H21N3/c1-47(2)39-10-4-3-9-35(39)36-20-18-33(26-40(36)47)31-15-13-30-25-32(16-14-29(30)24-31)34-19-21-37-38-22-17-28-8-7-23-48-45(28)44(38)46-49-41-11-5-6-12-42(41)50(46)43(37)27-34;1-2-10-31-30(8-1)24-36(33-12-4-3-11-32(31)33)27-17-15-26(16-18-27)29-20-21-34-35-22-19-28-9-7-23-43-41(28)40(35)42-44-37-13-5-6-14-38(37)45(42)39(34)25-29;1-2-10-25-23(8-1)20-30(27-12-4-3-11-26(25)27)24-16-17-28-29-18-15-22-9-7-19-37-35(22)34(29)36-38-31-13-5-6-14-32(31)39(36)33(28)21-24/h3-27H,1-2H3;1-25H;1-21H.

What are the key properties of 13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-(4-phenanthren-9-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-phenanthren-9-yl-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene?

13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-(4-phenanthren-9-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-phenanthren-9-yl-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene has a molecular weight of 1705.05 g/mol, XLogP of 32.43, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-(4-phenanthren-9-ylphenyl)-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene;13-phenanthren-9-yl-3,10,24-triazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20(25),21,23-dodecaene is sourced from PubChem (CID 161256267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).