8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9-bis(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C73H68N6O2 — CID 59546676

IUPAC8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9-bis(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCCCCCOc1ccc(C2(c3ccc(OCCCCCC)cc3)c3cc(-c4c(C)cc(-n5c6ccncc6c6cnccc65)cc4C)ccc3-c3ccc(-c4c(C)cc(-n5c6ccncc6c6cnccc65)cc4C)cc32)cc1
InChIInChI=1S/C73H68N6O2/c1-7-9-11-13-35-80-57-21-17-53(18-22-57)73(54-19-23-58(24-20-54)81-36-14-12-10-8-2)65-41-51(71-47(3)37-55(38-48(71)4)78-67-27-31-74-43-61(67)62-44-75-32-28-68(62)78)15-25-59(65)60-26-16-52(42-66(60)73)72-49(5)39-56(40-50(72)6)79-69-29-33-76-45-63(69)64-46-77-34-30-70(64)79/h15-34,37-46H,7-14,35-36H2,1-6H3
InChIKeyUIWAIKBNCMFIHM-UHFFFAOYSA-N
MW1061.39 g/mol
LogP18.31
Rot. Bonds18

About 8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9-bis(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9-bis(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 59546676) has the molecular formula C73H68N6O2 and a molecular weight of 1061.39 g/mol. Its IUPAC name is 8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9-bis(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9-bis(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID59546676
Molecular FormulaC73H68N6O2
Molecular Weight1061.39 g/mol
Exact Mass1060.54
IUPAC Name8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9-bis(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCCCCCOc1ccc(C2(c3ccc(OCCCCCC)cc3)c3cc(-c4c(C)cc(-n5c6ccncc6c6cnccc65)cc4C)ccc3-c3ccc(-c4c(C)cc(-n5c6ccncc6c6cnccc65)cc4C)cc32)cc1
InChIInChI=1S/C73H68N6O2/c1-7-9-11-13-35-80-57-21-17-53(18-22-57)73(54-19-23-58(24-20-54)81-36-14-12-10-8-2)65-41-51(71-47(3)37-55(38-48(71)4)78-67-27-31-74-43-61(67)62-44-75-32-28-68(62)78)15-25-59(65)60-26-16-52(42-66(60)73)72-49(5)39-56(40-50(72)6)79-69-29-33-76-45-63(69)64-46-77-34-30-70(64)79/h15-34,37-46H,7-14,35-36H2,1-6H3
InChIKeyUIWAIKBNCMFIHM-UHFFFAOYSA-N
XLogP18.31
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.39
LogP ≤ 518.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9-bis(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9-bis(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9-bis(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 59546676) is 8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9-bis(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9-bis(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9-bis(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CCCCCCOc1ccc(C2(c3ccc(OCCCCCC)cc3)c3cc(-c4c(C)cc(-n5c6ccncc6c6cnccc65)cc4C)ccc3-c3ccc(-c4c(C)cc(-n5c6ccncc6c6cnccc65)cc4C)cc32)cc1.
What is the InChIKey of 8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9-bis(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is UIWAIKBNCMFIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H68N6O2/c1-7-9-11-13-35-80-57-21-17-53(18-22-57)73(54-19-23-58(24-20-54)81-36-14-12-10-8-2)65-41-51(71-47(3)37-55(38-48(71)4)78-67-27-31-74-43-61(67)62-44-75-32-28-68(62)78)15-25-59(65)60-26-16-52(42-66(60)73)72-49(5)39-56(40-50(72)6)79-69-29-33-76-45-63(69)64-46-77-34-30-70(64)79/h15-34,37-46H,7-14,35-36H2,1-6H3.
What are the key properties of 8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9-bis(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9-bis(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1061.39 g/mol, XLogP of 18.31, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[7-[2,6-dimethyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-9,9-bis(4-hexoxyphenyl)fluoren-2-yl]-3,5-dimethylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 59546676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).