9-[4-[6-(N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]anilino)-3-(N-phenylanilino)-3,4-dihydrocarbazol-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine

C82H63N9 — CID 118698941

IUPAC9-[4-[6-(N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]anilino)-3-(N-phenylanilino)-3,4-dihydrocarbazol-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
SMILESC=C/C=C\C=C(/C)N(c1ccccc1)c1ccc2c(c1)c1c(n2-c2nc(-c3ccccc3)nc(-n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)n2)C=CC(N(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C82H63N9/c1-3-4-13-30-59(2)86(61-33-16-6-17-34-61)68-47-51-76-72(55-68)73-56-69(87(62-35-18-7-19-36-62)63-37-20-8-21-38-63)48-52-77(73)90(76)81-83-80(60-31-14-5-15-32-60)84-82(85-81)91-78-53-49-70(88(64-39-22-9-23-40-64)65-41-24-10-25-42-65)57-74(78)75-58-71(50-54-79(75)91)89(66-43-26-11-27-44-66)67-45-28-12-29-46-67/h3-55,57-58,69H,1,56H2,2H3/b13-4-,59-30+
InChIKeyLYRMJCIGHFFHAL-LEAFTRGASA-N
MW1174.47 g/mol
LogP21.08
Rot. Bonds17

About 9-[4-[6-(N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]anilino)-3-(N-phenylanilino)-3,4-dihydrocarbazol-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine

9-[4-[6-(N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]anilino)-3-(N-phenylanilino)-3,4-dihydrocarbazol-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (PubChem CID 118698941) has the molecular formula C82H63N9 and a molecular weight of 1174.47 g/mol. Its IUPAC name is 9-[4-[6-(N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]anilino)-3-(N-phenylanilino)-3,4-dihydrocarbazol-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.

Molecular Properties

Compound Name9-[4-[6-(N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]anilino)-3-(N-phenylanilino)-3,4-dihydrocarbazol-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
PubChem CID118698941
Molecular FormulaC82H63N9
Molecular Weight1174.47 g/mol
Exact Mass1173.52
IUPAC Name9-[4-[6-(N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]anilino)-3-(N-phenylanilino)-3,4-dihydrocarbazol-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
SMILESC=C/C=C\C=C(/C)N(c1ccccc1)c1ccc2c(c1)c1c(n2-c2nc(-c3ccccc3)nc(-n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)n2)C=CC(N(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C82H63N9/c1-3-4-13-30-59(2)86(61-33-16-6-17-34-61)68-47-51-76-72(55-68)73-56-69(87(62-35-18-7-19-36-62)63-37-20-8-21-38-63)48-52-77(73)90(76)81-83-80(60-31-14-5-15-32-60)84-82(85-81)91-78-53-49-70(88(64-39-22-9-23-40-64)65-41-24-10-25-42-65)57-74(78)75-58-71(50-54-79(75)91)89(66-43-26-11-27-44-66)67-45-28-12-29-46-67/h3-55,57-58,69H,1,56H2,2H3/b13-4-,59-30+
InChIKeyLYRMJCIGHFFHAL-LEAFTRGASA-N
XLogP21.08
TPSA61.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001174.47
LogP ≤ 521.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-[4-[6-(N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]anilino)-3-(N-phenylanilino)-3,4-dihydrocarbazol-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[6-(N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]anilino)-3-(N-phenylanilino)-3,4-dihydrocarbazol-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
The IUPAC name of 9-[4-[6-(N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]anilino)-3-(N-phenylanilino)-3,4-dihydrocarbazol-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (CID 118698941) is 9-[4-[6-(N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]anilino)-3-(N-phenylanilino)-3,4-dihydrocarbazol-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.
What is the SMILES notation for 9-[4-[6-(N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]anilino)-3-(N-phenylanilino)-3,4-dihydrocarbazol-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
The canonical SMILES for 9-[4-[6-(N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]anilino)-3-(N-phenylanilino)-3,4-dihydrocarbazol-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is C=C/C=C\C=C(/C)N(c1ccccc1)c1ccc2c(c1)c1c(n2-c2nc(-c3ccccc3)nc(-n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)n2)C=CC(N(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 9-[4-[6-(N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]anilino)-3-(N-phenylanilino)-3,4-dihydrocarbazol-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
The InChIKey is LYRMJCIGHFFHAL-LEAFTRGASA-N. The full InChI is InChI=1S/C82H63N9/c1-3-4-13-30-59(2)86(61-33-16-6-17-34-61)68-47-51-76-72(55-68)73-56-69(87(62-35-18-7-19-36-62)63-37-20-8-21-38-63)48-52-77(73)90(76)81-83-80(60-31-14-5-15-32-60)84-82(85-81)91-78-53-49-70(88(64-39-22-9-23-40-64)65-41-24-10-25-42-65)57-74(78)75-58-71(50-54-79(75)91)89(66-43-26-11-27-44-66)67-45-28-12-29-46-67/h3-55,57-58,69H,1,56H2,2H3/b13-4-,59-30+.
What are the key properties of 9-[4-[6-(N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]anilino)-3-(N-phenylanilino)-3,4-dihydrocarbazol-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
9-[4-[6-(N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]anilino)-3-(N-phenylanilino)-3,4-dihydrocarbazol-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine has a molecular weight of 1174.47 g/mol, XLogP of 21.08, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[6-(N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]anilino)-3-(N-phenylanilino)-3,4-dihydrocarbazol-9-yl]-6-phenyl-1,3,5-triazin-2-yl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is sourced from PubChem (CID 118698941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).