2-[10-(4-bromophenyl)-10-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anthracen-9-ylidene]propanedinitrile

C41H26BrN3 — CID 149292511

IUPAC2-[10-(4-bromophenyl)-10-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anthracen-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2ccccc2C(c2ccc(Br)cc2)(c2ccc3c(c2)c2ccccc2n3C2=CC=CCC2)c2ccccc21
InChIInChI=1S/C41H26BrN3/c42-30-21-18-28(19-22-30)41(36-15-7-4-13-33(36)40(27(25-43)26-44)34-14-5-8-16-37(34)41)29-20-23-39-35(24-29)32-12-6-9-17-38(32)45(39)31-10-2-1-3-11-31/h1-2,4-10,12-24H,3,11H2
InChIKeyXVDCTHSSLNHMJB-UHFFFAOYSA-N
MW640.58 g/mol
LogP10.29
Rot. Bonds3

About 2-[10-(4-bromophenyl)-10-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anthracen-9-ylidene]propanedinitrile

2-[10-(4-bromophenyl)-10-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anthracen-9-ylidene]propanedinitrile (PubChem CID 149292511) has the molecular formula C41H26BrN3 and a molecular weight of 640.58 g/mol. Its IUPAC name is 2-[10-(4-bromophenyl)-10-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anthracen-9-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[10-(4-bromophenyl)-10-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anthracen-9-ylidene]propanedinitrile
PubChem CID149292511
Molecular FormulaC41H26BrN3
Molecular Weight640.58 g/mol
Exact Mass639.13
IUPAC Name2-[10-(4-bromophenyl)-10-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anthracen-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2ccccc2C(c2ccc(Br)cc2)(c2ccc3c(c2)c2ccccc2n3C2=CC=CCC2)c2ccccc21
InChIInChI=1S/C41H26BrN3/c42-30-21-18-28(19-22-30)41(36-15-7-4-13-33(36)40(27(25-43)26-44)34-14-5-8-16-37(34)41)29-20-23-39-35(24-29)32-12-6-9-17-38(32)45(39)31-10-2-1-3-11-31/h1-2,4-10,12-24H,3,11H2
InChIKeyXVDCTHSSLNHMJB-UHFFFAOYSA-N
XLogP10.29
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.58
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

CID 134171795
CID 134171795
(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)boronic acid
CID 153238097
N-[4-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)phenyl]-N-spiro[fluorene-9,9'-xanthene]-2-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 146658906
9-cyclohexa-1,3-dien-1-yl-N-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)cyclohexa-1,3-dien-1-yl]-N-phenylcarbazol-2-amine
CID 146413776
2-bromo-9-phenyl-6-(9-phenylfluoren-9-yl)carbazole
CID 167214778
6-carbazol-9-yl-9-cyclohexa-1,3-dien-1-yl-N-cyclohexa-1,3-dien-5-yn-1-yl-N-[4-(9-phenylfluoren-9-yl)phenyl]carbazol-1-amine
CID 170202355
2-[1-(9-cyclohexa-1,3-dien-1-ylcarbazol-1-yl)-6-methylcarbazol-9-yl]benzonitrile
CID 146181936
3-[2,7-dibromo-9-(9-phenylcarbazol-3-yl)fluoren-9-yl]-9-phenylcarbazole
CID 102125302
9-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 134442711
N-[4-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)phenyl]-4-phenylaniline
CID 153115110
2-(2,6-dibromo-10,10-diphenylanthracen-9-ylidene)propanedinitrile
CID 147587390
3-[9-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 142364492

Frequently Asked Questions

What is the IUPAC name of 2-[10-(4-bromophenyl)-10-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anthracen-9-ylidene]propanedinitrile?
The IUPAC name of 2-[10-(4-bromophenyl)-10-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anthracen-9-ylidene]propanedinitrile (CID 149292511) is 2-[10-(4-bromophenyl)-10-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anthracen-9-ylidene]propanedinitrile.
What is the SMILES notation for 2-[10-(4-bromophenyl)-10-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anthracen-9-ylidene]propanedinitrile?
The canonical SMILES for 2-[10-(4-bromophenyl)-10-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anthracen-9-ylidene]propanedinitrile is N#CC(C#N)=C1c2ccccc2C(c2ccc(Br)cc2)(c2ccc3c(c2)c2ccccc2n3C2=CC=CCC2)c2ccccc21.
What is the InChIKey of 2-[10-(4-bromophenyl)-10-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anthracen-9-ylidene]propanedinitrile?
The InChIKey is XVDCTHSSLNHMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26BrN3/c42-30-21-18-28(19-22-30)41(36-15-7-4-13-33(36)40(27(25-43)26-44)34-14-5-8-16-37(34)41)29-20-23-39-35(24-29)32-12-6-9-17-38(32)45(39)31-10-2-1-3-11-31/h1-2,4-10,12-24H,3,11H2.
What are the key properties of 2-[10-(4-bromophenyl)-10-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anthracen-9-ylidene]propanedinitrile?
2-[10-(4-bromophenyl)-10-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anthracen-9-ylidene]propanedinitrile has a molecular weight of 640.58 g/mol, XLogP of 10.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(4-bromophenyl)-10-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anthracen-9-ylidene]propanedinitrile is sourced from PubChem (CID 149292511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).