[9-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]carbazol-3-yl] prop-2-enoate

C41H32N2O2 — CID 163984472

IUPAC[9-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]carbazol-3-yl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc2c(c1)c1ccccc1n2C1=CC(C)C(c2ccc(-n3c4ccccc4c4ccccc43)cc2C)C=C1
InChIInChI=1S/C41H32N2O2/c1-4-41(44)45-30-19-22-40-36(25-30)35-13-7-10-16-39(35)43(40)29-18-21-32(27(3)24-29)31-20-17-28(23-26(31)2)42-37-14-8-5-11-33(37)34-12-6-9-15-38(34)42/h4-25,27,32H,1H2,2-3H3
InChIKeyTVBKXOCSIZHQKR-UHFFFAOYSA-N
MW584.72 g/mol
LogP10.12
Rot. Bonds5

About [9-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]carbazol-3-yl] prop-2-enoate

[9-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]carbazol-3-yl] prop-2-enoate (PubChem CID 163984472) has the molecular formula C41H32N2O2 and a molecular weight of 584.72 g/mol. Its IUPAC name is [9-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]carbazol-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[9-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]carbazol-3-yl] prop-2-enoate
PubChem CID163984472
Molecular FormulaC41H32N2O2
Molecular Weight584.72 g/mol
Exact Mass584.25
IUPAC Name[9-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]carbazol-3-yl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc2c(c1)c1ccccc1n2C1=CC(C)C(c2ccc(-n3c4ccccc4c4ccccc43)cc2C)C=C1
InChIInChI=1S/C41H32N2O2/c1-4-41(44)45-30-19-22-40-36(25-30)35-13-7-10-16-39(35)43(40)29-18-21-32(27(3)24-29)31-20-17-28(23-26(31)2)42-37-14-8-5-11-33(37)34-12-6-9-15-38(34)42/h4-25,27,32H,1H2,2-3H3
InChIKeyTVBKXOCSIZHQKR-UHFFFAOYSA-N
XLogP10.12
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-[3-methyl-4-(6-methyl-4-pyrido[4,3-b]indol-5-ylcyclohexa-2,4-dien-1-yl)phenyl]pyrido[4,3-b]indole
CID 144748457
bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]methanone
CID 102359107
(9-phenylcarbazol-1-yl) prop-2-enoate
CID 175575068
(2-carbazol-9-ylphenyl) prop-2-enoate
CID 174212207
[3-(3-carbazol-9-ylbenzoyl)phenyl]-(3-carbazol-9-ylphenyl)methanone
CID 58084752
[8-[9-[3-(8-carbazol-9-yl-2-prop-2-enoyloxydibenzofuran-4-yl)phenyl]carbazol-3-yl]-6,7-dihydrodibenzofuran-2-yl] prop-2-enoate
CID 88985935
1-(3-carbazol-9-ylcarbazol-9-yl)ethanone
CID 118391781
[3-[3-carbazol-9-yl-5-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 171607196
9-methyl-3-[3-[9-(9-methylcarbazol-3-yl)carbazol-3-yl]oxycarbazol-9-yl]carbazole
CID 71232754
9-(4-methoxy-3-methylphenyl)carbazole
CID 123263488
9-[3-[8-carbazol-9-yl-6-[3-(8-carbazol-9-yldibenzofuran-4-yl)phenyl]dibenzofuran-2-yl]phenyl]carbazole;9-[4-[3-(6-carbazol-9-yldibenzofuran-4-yl)phenyl]-8-[2-(2-dibenzofuran-2-ylphenyl)phenyl]dibenzofuran-2-yl]carbazole;[8-[9-[3-[6,8-di(carbazol-9-yl)-2-prop-2-enoyloxydibenzofuran-4-yl]phenyl]carbazol-3-yl]dibenzofuran-2-yl] prop-2-enoate
CID 161289513
2-[2-cyano-5-(3-methoxycarbazol-9-yl)phenyl]-4-(3-methoxycarbazol-9-yl)benzonitrile
CID 138749753

Frequently Asked Questions

What is the IUPAC name of [9-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]carbazol-3-yl] prop-2-enoate?
The IUPAC name of [9-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]carbazol-3-yl] prop-2-enoate (CID 163984472) is [9-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]carbazol-3-yl] prop-2-enoate.
What is the SMILES notation for [9-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]carbazol-3-yl] prop-2-enoate?
The canonical SMILES for [9-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]carbazol-3-yl] prop-2-enoate is C=CC(=O)Oc1ccc2c(c1)c1ccccc1n2C1=CC(C)C(c2ccc(-n3c4ccccc4c4ccccc43)cc2C)C=C1.
What is the InChIKey of [9-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]carbazol-3-yl] prop-2-enoate?
The InChIKey is TVBKXOCSIZHQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N2O2/c1-4-41(44)45-30-19-22-40-36(25-30)35-13-7-10-16-39(35)43(40)29-18-21-32(27(3)24-29)31-20-17-28(23-26(31)2)42-37-14-8-5-11-33(37)34-12-6-9-15-38(34)42/h4-25,27,32H,1H2,2-3H3.
What are the key properties of [9-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]carbazol-3-yl] prop-2-enoate?
[9-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]carbazol-3-yl] prop-2-enoate has a molecular weight of 584.72 g/mol, XLogP of 10.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylcyclohexa-1,5-dien-1-yl]carbazol-3-yl] prop-2-enoate is sourced from PubChem (CID 163984472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).