9-[4-[4-[3-[(E)-2-[3,5-bis[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]ethenyl]carbazol-9-yl]phenyl]phenyl]-8a-methyl-4bH-carbazole-3-carboxylic acid

C64H50N2O4 — CID 163728722

IUPAC9-[4-[4-[3-[(E)-2-[3,5-bis[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]ethenyl]carbazol-9-yl]phenyl]phenyl]-8a-methyl-4bH-carbazole-3-carboxylic acid
SMILESCOc1cccc(/C=C/c2cc(/C=C/c3cccc(OC)c3)cc(/C=C/c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4ccc(N5c6ccc(C(=O)O)cc6C6C=CC=CC65C)cc4)cc3)c2)c1
InChIInChI=1S/C64H50N2O4/c1-64-35-7-6-15-59(64)58-42-51(63(67)68)28-34-62(58)66(64)53-31-26-50(27-32-53)49-24-29-52(30-25-49)65-60-16-5-4-14-56(60)57-41-45(23-33-61(57)65)19-22-48-37-46(20-17-43-10-8-12-54(39-43)69-2)36-47(38-48)21-18-44-11-9-13-55(40-44)70-3/h4-42,59H,1-3H3,(H,67,68)/b20-17+,21-18+,22-19+
InChIKeyKXUBQLBOQFBYSN-PNAPYWFZSA-N
MW911.11 g/mol
LogP15.80
Rot. Bonds12

About 9-[4-[4-[3-[(E)-2-[3,5-bis[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]ethenyl]carbazol-9-yl]phenyl]phenyl]-8a-methyl-4bH-carbazole-3-carboxylic acid

9-[4-[4-[3-[(E)-2-[3,5-bis[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]ethenyl]carbazol-9-yl]phenyl]phenyl]-8a-methyl-4bH-carbazole-3-carboxylic acid (PubChem CID 163728722) has the molecular formula C64H50N2O4 and a molecular weight of 911.11 g/mol. Its IUPAC name is 9-[4-[4-[3-[(E)-2-[3,5-bis[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]ethenyl]carbazol-9-yl]phenyl]phenyl]-8a-methyl-4bH-carbazole-3-carboxylic acid.

Molecular Properties

Compound Name9-[4-[4-[3-[(E)-2-[3,5-bis[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]ethenyl]carbazol-9-yl]phenyl]phenyl]-8a-methyl-4bH-carbazole-3-carboxylic acid
PubChem CID163728722
Molecular FormulaC64H50N2O4
Molecular Weight911.11 g/mol
Exact Mass910.38
IUPAC Name9-[4-[4-[3-[(E)-2-[3,5-bis[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]ethenyl]carbazol-9-yl]phenyl]phenyl]-8a-methyl-4bH-carbazole-3-carboxylic acid
SMILESCOc1cccc(/C=C/c2cc(/C=C/c3cccc(OC)c3)cc(/C=C/c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4ccc(N5c6ccc(C(=O)O)cc6C6C=CC=CC65C)cc4)cc3)c2)c1
InChIInChI=1S/C64H50N2O4/c1-64-35-7-6-15-59(64)58-42-51(63(67)68)28-34-62(58)66(64)53-31-26-50(27-32-53)49-24-29-52(30-25-49)65-60-16-5-4-14-56(60)57-41-45(23-33-61(57)65)19-22-48-37-46(20-17-43-10-8-12-54(39-43)69-2)36-47(38-48)21-18-44-11-9-13-55(40-44)70-3/h4-42,59H,1-3H3,(H,67,68)/b20-17+,21-18+,22-19+
InChIKeyKXUBQLBOQFBYSN-PNAPYWFZSA-N
XLogP15.80
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.11
LogP ≤ 515.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[8-(3-carbazol-9-ylphenyl)dibenzofuran-2-yl]-9a-methyl-9-phenyl-4aH-carbazole
CID 147834025
9-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethenyl]carbazole
CID 54402774
3-[9-[3-[3-[5-[3-[8a-methyl-9-(2-phenylphenyl)-4bH-carbazol-3-yl]carbazol-9-yl]naphthalen-1-yl]phenyl]phenyl]carbazol-3-yl]-9-naphthalen-1-ylcarbazole
CID 163664569
(Z)-4-methoxy-3-[4-(9-phenylcarbazol-3-yl)phenyl]pent-3-en-2-one
CID 134598525
9-[4-[(E)-2-[4-[4-(benzenesulfonyl)phenyl]phenyl]ethenyl]phenyl]-3,6-dimethoxycarbazole
CID 130339144
3-[8a-methyl-9-(3-methyl-4-phenyl-2H-quinazolin-2-yl)-4bH-carbazol-3-yl]-9-phenylcarbazole
CID 145381358
9-[3-[(8aS)-8a-methyl-9-phenyl-4bH-carbazol-4-yl]phenyl]-2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 144785459
12-[2-[3-(9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 163666254
3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile
CID 155085660
3-[(E)-2-[4-[7-[9,9-dimethyl-7-[4-[(E)-2-(9-phenylcarbazol-3-yl)ethenyl]phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]ethenyl]-9-phenylcarbazole
CID 59236662
(E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12632556
9-[4-(4-methoxyphenyl)phenyl]carbazole
CID 58905910

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[3-[(E)-2-[3,5-bis[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]ethenyl]carbazol-9-yl]phenyl]phenyl]-8a-methyl-4bH-carbazole-3-carboxylic acid?
The IUPAC name of 9-[4-[4-[3-[(E)-2-[3,5-bis[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]ethenyl]carbazol-9-yl]phenyl]phenyl]-8a-methyl-4bH-carbazole-3-carboxylic acid (CID 163728722) is 9-[4-[4-[3-[(E)-2-[3,5-bis[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]ethenyl]carbazol-9-yl]phenyl]phenyl]-8a-methyl-4bH-carbazole-3-carboxylic acid.
What is the SMILES notation for 9-[4-[4-[3-[(E)-2-[3,5-bis[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]ethenyl]carbazol-9-yl]phenyl]phenyl]-8a-methyl-4bH-carbazole-3-carboxylic acid?
The canonical SMILES for 9-[4-[4-[3-[(E)-2-[3,5-bis[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]ethenyl]carbazol-9-yl]phenyl]phenyl]-8a-methyl-4bH-carbazole-3-carboxylic acid is COc1cccc(/C=C/c2cc(/C=C/c3cccc(OC)c3)cc(/C=C/c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4ccc(N5c6ccc(C(=O)O)cc6C6C=CC=CC65C)cc4)cc3)c2)c1.
What is the InChIKey of 9-[4-[4-[3-[(E)-2-[3,5-bis[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]ethenyl]carbazol-9-yl]phenyl]phenyl]-8a-methyl-4bH-carbazole-3-carboxylic acid?
The InChIKey is KXUBQLBOQFBYSN-PNAPYWFZSA-N. The full InChI is InChI=1S/C64H50N2O4/c1-64-35-7-6-15-59(64)58-42-51(63(67)68)28-34-62(58)66(64)53-31-26-50(27-32-53)49-24-29-52(30-25-49)65-60-16-5-4-14-56(60)57-41-45(23-33-61(57)65)19-22-48-37-46(20-17-43-10-8-12-54(39-43)69-2)36-47(38-48)21-18-44-11-9-13-55(40-44)70-3/h4-42,59H,1-3H3,(H,67,68)/b20-17+,21-18+,22-19+.
What are the key properties of 9-[4-[4-[3-[(E)-2-[3,5-bis[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]ethenyl]carbazol-9-yl]phenyl]phenyl]-8a-methyl-4bH-carbazole-3-carboxylic acid?
9-[4-[4-[3-[(E)-2-[3,5-bis[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]ethenyl]carbazol-9-yl]phenyl]phenyl]-8a-methyl-4bH-carbazole-3-carboxylic acid has a molecular weight of 911.11 g/mol, XLogP of 15.80, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[3-[(E)-2-[3,5-bis[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]ethenyl]carbazol-9-yl]phenyl]phenyl]-8a-methyl-4bH-carbazole-3-carboxylic acid is sourced from PubChem (CID 163728722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).