1-(3-carbazol-9-ylcarbazol-9-yl)-9-[(2E,4E)-5-(3-phenylphenyl)hexa-2,4-dien-3-yl]carbazole

C54H37N3 — CID 170371867

IUPAC1-(3-carbazol-9-ylcarbazol-9-yl)-9-[(2E,4E)-5-(3-phenylphenyl)hexa-2,4-dien-3-yl]carbazole
SMILESC/C=C(\C=C(/C)c1cccc(-c2ccccc2)c1)n1c2c(c3cccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c31)=CC=C=C=2
InChIInChI=1S/C54H37N3/c1-3-40(33-36(2)38-19-15-20-39(34-38)37-17-5-4-6-18-37)56-50-28-13-9-23-44(50)46-25-16-30-53(54(46)56)57-51-29-14-10-24-45(51)47-35-41(31-32-52(47)57)55-48-26-11-7-21-42(48)43-22-8-12-27-49(43)55/h3-12,14-27,29-35H,1-2H3/b36-33+,40-3+
InChIKeyHGBGGCYJMNPWGQ-ASXSDUJJSA-N
MW727.91 g/mol
LogP12.35
Rot. Bonds6

About 1-(3-carbazol-9-ylcarbazol-9-yl)-9-[(2E,4E)-5-(3-phenylphenyl)hexa-2,4-dien-3-yl]carbazole

1-(3-carbazol-9-ylcarbazol-9-yl)-9-[(2E,4E)-5-(3-phenylphenyl)hexa-2,4-dien-3-yl]carbazole (PubChem CID 170371867) has the molecular formula C54H37N3 and a molecular weight of 727.91 g/mol. Its IUPAC name is 1-(3-carbazol-9-ylcarbazol-9-yl)-9-[(2E,4E)-5-(3-phenylphenyl)hexa-2,4-dien-3-yl]carbazole.

Molecular Properties

Compound Name1-(3-carbazol-9-ylcarbazol-9-yl)-9-[(2E,4E)-5-(3-phenylphenyl)hexa-2,4-dien-3-yl]carbazole
PubChem CID170371867
Molecular FormulaC54H37N3
Molecular Weight727.91 g/mol
Exact Mass727.30
IUPAC Name1-(3-carbazol-9-ylcarbazol-9-yl)-9-[(2E,4E)-5-(3-phenylphenyl)hexa-2,4-dien-3-yl]carbazole
SMILESC/C=C(\C=C(/C)c1cccc(-c2ccccc2)c1)n1c2c(c3cccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c31)=CC=C=C=2
InChIInChI=1S/C54H37N3/c1-3-40(33-36(2)38-19-15-20-39(34-38)37-17-5-4-6-18-37)56-50-28-13-9-23-44(50)46-25-16-30-53(54(46)56)57-51-29-14-10-24-45(51)47-35-41(31-32-52(47)57)55-48-26-11-7-21-42(48)43-22-8-12-27-49(43)55/h3-12,14-27,29-35H,1-2H3/b36-33+,40-3+
InChIKeyHGBGGCYJMNPWGQ-ASXSDUJJSA-N
XLogP12.35
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.91
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-carbazol-9-ylcarbazol-9-yl)-9-[3-phenyl-5-[(2E,4E)-5-phenylhexa-2,4-dien-3-yl]phenyl]carbazole
CID 170372022
3-[9-[4-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole
CID 171812828
1-carbazol-9-yl-3-(4-carbazol-9-ylphenyl)-9-(6,9-diphenylcarbazol-3-yl)carbazole;1-carbazol-9-yl-3-(4-carbazol-9-ylphenyl)-9-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazole
CID 157284069
1,3-di(carbazol-9-yl)-9-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]carbazole;1,3-di(carbazol-9-yl)-9-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-6-phenylcarbazole
CID 158684229
3-carbazol-9-yl-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 149208011
3-carbazol-9-yl-9-[9-[3-phenyl-5-(3-phenylphenyl)phenyl]carbazol-4-yl]carbazole
CID 170659651
3-(3-carbazol-9-ylcarbazol-9-yl)-2-(3-phenylphenyl)benzenethiol
CID 170386208
3-carbazol-9-yl-9-[9-(2-carbazol-9-ylphenyl)carbazol-3-yl]carbazole
CID 167209844
9-methyl-3-[3-[9-(9-methyl-6-phenylcarbazol-3-yl)carbazol-3-yl]carbazol-9-yl]-6-phenylcarbazole
CID 71232675
9-methyl-3-(3-phenylcarbazol-9-yl)carbazole
CID 118137351
11-(9-phenylcarbazol-3-yl)-5-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 134168734
3-carbazol-9-yl-9-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]carbazole;3-carbazol-9-yl-9-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]carbazole;3-carbazol-9-yl-9-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]carbazole;3-carbazol-9-yl-9-[3-[3-(3-phenylphenyl)phenyl]phenyl]carbazole
CID 158665027

Frequently Asked Questions

What is the IUPAC name of 1-(3-carbazol-9-ylcarbazol-9-yl)-9-[(2E,4E)-5-(3-phenylphenyl)hexa-2,4-dien-3-yl]carbazole?
The IUPAC name of 1-(3-carbazol-9-ylcarbazol-9-yl)-9-[(2E,4E)-5-(3-phenylphenyl)hexa-2,4-dien-3-yl]carbazole (CID 170371867) is 1-(3-carbazol-9-ylcarbazol-9-yl)-9-[(2E,4E)-5-(3-phenylphenyl)hexa-2,4-dien-3-yl]carbazole.
What is the SMILES notation for 1-(3-carbazol-9-ylcarbazol-9-yl)-9-[(2E,4E)-5-(3-phenylphenyl)hexa-2,4-dien-3-yl]carbazole?
The canonical SMILES for 1-(3-carbazol-9-ylcarbazol-9-yl)-9-[(2E,4E)-5-(3-phenylphenyl)hexa-2,4-dien-3-yl]carbazole is C/C=C(\C=C(/C)c1cccc(-c2ccccc2)c1)n1c2c(c3cccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c31)=CC=C=C=2.
What is the InChIKey of 1-(3-carbazol-9-ylcarbazol-9-yl)-9-[(2E,4E)-5-(3-phenylphenyl)hexa-2,4-dien-3-yl]carbazole?
The InChIKey is HGBGGCYJMNPWGQ-ASXSDUJJSA-N. The full InChI is InChI=1S/C54H37N3/c1-3-40(33-36(2)38-19-15-20-39(34-38)37-17-5-4-6-18-37)56-50-28-13-9-23-44(50)46-25-16-30-53(54(46)56)57-51-29-14-10-24-45(51)47-35-41(31-32-52(47)57)55-48-26-11-7-21-42(48)43-22-8-12-27-49(43)55/h3-12,14-27,29-35H,1-2H3/b36-33+,40-3+.
What are the key properties of 1-(3-carbazol-9-ylcarbazol-9-yl)-9-[(2E,4E)-5-(3-phenylphenyl)hexa-2,4-dien-3-yl]carbazole?
1-(3-carbazol-9-ylcarbazol-9-yl)-9-[(2E,4E)-5-(3-phenylphenyl)hexa-2,4-dien-3-yl]carbazole has a molecular weight of 727.91 g/mol, XLogP of 12.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbazol-9-ylcarbazol-9-yl)-9-[(2E,4E)-5-(3-phenylphenyl)hexa-2,4-dien-3-yl]carbazole is sourced from PubChem (CID 170371867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).