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

C71H64N6O2 — CID 59546669

IUPAC8-[4-[9,9-bis(4-hexoxyphenyl)-7-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]fluoren-2-yl]-3-methylphenyl]-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(-c4ccc(-n5c6ccncc6c6cnccc65)cc4C)ccc3-c3ccc(-c4ccc(-n5c6ccncc6c6cnccc65)cc4C)cc32)cc1
InChIInChI=1S/C71H64N6O2/c1-5-7-9-11-37-78-55-21-15-51(16-22-55)71(52-17-23-56(24-18-52)79-38-12-10-8-6-2)65-41-49(57-27-19-53(39-47(57)3)76-67-29-33-72-43-61(67)62-44-73-34-30-68(62)76)13-25-59(65)60-26-14-50(42-66(60)71)58-28-20-54(40-48(58)4)77-69-31-35-74-45-63(69)64-46-75-36-32-70(64)77/h13-36,39-46H,5-12,37-38H2,1-4H3
InChIKeyTZHYUNZGGPTHPR-UHFFFAOYSA-N
MW1033.33 g/mol
LogP17.69
Rot. Bonds18

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

8-[4-[9,9-bis(4-hexoxyphenyl)-7-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]fluoren-2-yl]-3-methylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 59546669) has the molecular formula C71H64N6O2 and a molecular weight of 1033.33 g/mol. Its IUPAC name is 8-[4-[9,9-bis(4-hexoxyphenyl)-7-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]fluoren-2-yl]-3-methylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-[4-[9,9-bis(4-hexoxyphenyl)-7-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]fluoren-2-yl]-3-methylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID59546669
Molecular FormulaC71H64N6O2
Molecular Weight1033.33 g/mol
Exact Mass1032.51
IUPAC Name8-[4-[9,9-bis(4-hexoxyphenyl)-7-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]fluoren-2-yl]-3-methylphenyl]-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(-c4ccc(-n5c6ccncc6c6cnccc65)cc4C)ccc3-c3ccc(-c4ccc(-n5c6ccncc6c6cnccc65)cc4C)cc32)cc1
InChIInChI=1S/C71H64N6O2/c1-5-7-9-11-37-78-55-21-15-51(16-22-55)71(52-17-23-56(24-18-52)79-38-12-10-8-6-2)65-41-49(57-27-19-53(39-47(57)3)76-67-29-33-72-43-61(67)62-44-73-34-30-68(62)76)13-25-59(65)60-26-14-50(42-66(60)71)58-28-20-54(40-48(58)4)77-69-31-35-74-45-63(69)64-46-75-36-32-70(64)77/h13-36,39-46H,5-12,37-38H2,1-4H3
InChIKeyTZHYUNZGGPTHPR-UHFFFAOYSA-N
XLogP17.69
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.33
LogP ≤ 517.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[4-[9,9-bis(4-hexoxyphenyl)-7-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]fluoren-2-yl]-3-methylphenyl]-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-[9,9-bis(4-hexoxyphenyl)-7-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]fluoren-2-yl]-3-methylphenyl]-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-[9,9-bis(4-hexoxyphenyl)-7-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]fluoren-2-yl]-3-methylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 59546669) is 8-[4-[9,9-bis(4-hexoxyphenyl)-7-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]fluoren-2-yl]-3-methylphenyl]-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-[9,9-bis(4-hexoxyphenyl)-7-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]fluoren-2-yl]-3-methylphenyl]-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-[9,9-bis(4-hexoxyphenyl)-7-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]fluoren-2-yl]-3-methylphenyl]-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(-c4ccc(-n5c6ccncc6c6cnccc65)cc4C)ccc3-c3ccc(-c4ccc(-n5c6ccncc6c6cnccc65)cc4C)cc32)cc1.
What is the InChIKey of 8-[4-[9,9-bis(4-hexoxyphenyl)-7-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]fluoren-2-yl]-3-methylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is TZHYUNZGGPTHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H64N6O2/c1-5-7-9-11-37-78-55-21-15-51(16-22-55)71(52-17-23-56(24-18-52)79-38-12-10-8-6-2)65-41-49(57-27-19-53(39-47(57)3)76-67-29-33-72-43-61(67)62-44-73-34-30-68(62)76)13-25-59(65)60-26-14-50(42-66(60)71)58-28-20-54(40-48(58)4)77-69-31-35-74-45-63(69)64-46-75-36-32-70(64)77/h13-36,39-46H,5-12,37-38H2,1-4H3.
What are the key properties of 8-[4-[9,9-bis(4-hexoxyphenyl)-7-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]fluoren-2-yl]-3-methylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-[4-[9,9-bis(4-hexoxyphenyl)-7-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]fluoren-2-yl]-3-methylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1033.33 g/mol, XLogP of 17.69, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[9,9-bis(4-hexoxyphenyl)-7-[2-methyl-4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]fluoren-2-yl]-3-methylphenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 59546669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).