2-[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]-1,2,4-triazol-3-yl]-9-(6-phenyl-2-pyridinyl)carbazole

C54H37N7 — CID 146620473

IUPAC2-[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]-1,2,4-triazol-3-yl]-9-(6-phenyl-2-pyridinyl)carbazole
SMILESC=C/C=C(\C=C)n1c(-c2ccc3c(c2)c2ccccc2n3-c2cccc(-c3ccccc3)n2)nnc1-c1ccc2c3ccccc3n(-c3cccc(-c4ccccc4)n3)c2c1
InChIInChI=1S/C54H37N7/c1-3-17-40(4-2)59-53(38-31-33-49-44(34-38)42-23-12-14-27-48(42)60(49)51-28-15-24-45(55-51)36-18-7-5-8-19-36)57-58-54(59)39-30-32-43-41-22-11-13-26-47(41)61(50(43)35-39)52-29-16-25-46(56-52)37-20-9-6-10-21-37/h3-35H,1-2H2/b40-17+
InChIKeyBMCIKPRQQDFLOZ-ZRUDIRFBSA-N
MW783.94 g/mol
LogP13.14
Rot. Bonds9

About 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]-1,2,4-triazol-3-yl]-9-(6-phenyl-2-pyridinyl)carbazole

2-[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]-1,2,4-triazol-3-yl]-9-(6-phenyl-2-pyridinyl)carbazole (PubChem CID 146620473) has the molecular formula C54H37N7 and a molecular weight of 783.94 g/mol. Its IUPAC name is 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]-1,2,4-triazol-3-yl]-9-(6-phenyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]-1,2,4-triazol-3-yl]-9-(6-phenyl-2-pyridinyl)carbazole
PubChem CID146620473
Molecular FormulaC54H37N7
Molecular Weight783.94 g/mol
Exact Mass783.31
IUPAC Name2-[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]-1,2,4-triazol-3-yl]-9-(6-phenyl-2-pyridinyl)carbazole
SMILESC=C/C=C(\C=C)n1c(-c2ccc3c(c2)c2ccccc2n3-c2cccc(-c3ccccc3)n2)nnc1-c1ccc2c3ccccc3n(-c3cccc(-c4ccccc4)n3)c2c1
InChIInChI=1S/C54H37N7/c1-3-17-40(4-2)59-53(38-31-33-49-44(34-38)42-23-12-14-27-48(42)60(49)51-28-15-24-45(55-51)36-18-7-5-8-19-36)57-58-54(59)39-30-32-43-41-22-11-13-26-47(41)61(50(43)35-39)52-29-16-25-46(56-52)37-20-9-6-10-21-37/h3-35H,1-2H2/b40-17+
InChIKeyBMCIKPRQQDFLOZ-ZRUDIRFBSA-N
XLogP13.14
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.94
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]-1,2,4-triazol-3-yl]-9-(6-phenyl-2-pyridinyl)carbazole with MolForge

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Related Compounds

3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-[(3E)-hexa-1,3,5-trien-3-yl]carbazole
CID 142521204
5,7-bis(6-phenyl-2-pyridinyl)indolo[2,3-b]carbazole
CID 58038356
2,5-bis[9-(6-phenyl-2-pyridinyl)carbazol-2-yl]-1,3,4-oxadiazole
CID 122593757
3-[3-(9-phenylcarbazol-3-yl)phenyl]-9-(6-phenyl-2-pyridinyl)carbazole
CID 126764108
5,7-bis[6-(6-phenyl-2-pyridinyl)-2-pyridinyl]indolo[2,3-b]carbazole
CID 58570110
12-[3-[9-[(3E)-hexa-1,3,5-trien-3-yl]carbazol-3-yl]carbazol-9-yl]-11-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene
CID 145167467
5-phenyl-11-(6-phenyl-2-pyridinyl)indolo[3,2-b]carbazole
CID 58570053
9-[6-[2-[4-(6-carbazol-9-yl-2-pyridinyl)-6-phenylpyrimidin-2-yl]-6-phenylpyrimidin-4-yl]-2-pyridinyl]carbazole
CID 59500751
5-(6-phenyl-2-pyridinyl)-11-(6-pyridin-2-yl-2-pyridinyl)indolo[3,2-b]carbazole
CID 118504611
3-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 130355722
3-[2-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-9-(6-phenyl-2-pyridinyl)carbazole;3-[3-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-9-(6-phenyl-2-pyridinyl)carbazole;3-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-9-(6-phenyl-2-pyridinyl)carbazole
CID 160598852
9-(6-methyl-2-pyridinyl)-3-phenylcarbazole
CID 144734478

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]-1,2,4-triazol-3-yl]-9-(6-phenyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]-1,2,4-triazol-3-yl]-9-(6-phenyl-2-pyridinyl)carbazole (CID 146620473) is 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]-1,2,4-triazol-3-yl]-9-(6-phenyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]-1,2,4-triazol-3-yl]-9-(6-phenyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]-1,2,4-triazol-3-yl]-9-(6-phenyl-2-pyridinyl)carbazole is C=C/C=C(\C=C)n1c(-c2ccc3c(c2)c2ccccc2n3-c2cccc(-c3ccccc3)n2)nnc1-c1ccc2c3ccccc3n(-c3cccc(-c4ccccc4)n3)c2c1.
What is the InChIKey of 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]-1,2,4-triazol-3-yl]-9-(6-phenyl-2-pyridinyl)carbazole?
The InChIKey is BMCIKPRQQDFLOZ-ZRUDIRFBSA-N. The full InChI is InChI=1S/C54H37N7/c1-3-17-40(4-2)59-53(38-31-33-49-44(34-38)42-23-12-14-27-48(42)60(49)51-28-15-24-45(55-51)36-18-7-5-8-19-36)57-58-54(59)39-30-32-43-41-22-11-13-26-47(41)61(50(43)35-39)52-29-16-25-46(56-52)37-20-9-6-10-21-37/h3-35H,1-2H2/b40-17+.
What are the key properties of 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]-1,2,4-triazol-3-yl]-9-(6-phenyl-2-pyridinyl)carbazole?
2-[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]-1,2,4-triazol-3-yl]-9-(6-phenyl-2-pyridinyl)carbazole has a molecular weight of 783.94 g/mol, XLogP of 13.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[9-(6-phenyl-2-pyridinyl)carbazol-3-yl]-1,2,4-triazol-3-yl]-9-(6-phenyl-2-pyridinyl)carbazole is sourced from PubChem (CID 146620473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).