[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylcarbazol-3-yl]-diphenylborane

C32H28BN — CID 144597046

IUPAC[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylcarbazol-3-yl]-diphenylborane
SMILESC=C/C=C(\C=C/C)n1c2ccc(C)cc2c2cc(B(c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C32H28BN/c1-4-12-28(13-5-2)34-31-20-18-24(3)22-29(31)30-23-27(19-21-32(30)34)33(25-14-8-6-9-15-25)26-16-10-7-11-17-26/h4-23H,1H2,2-3H3/b13-5-,28-12+
InChIKeyBSESXTBOWMWUCL-SWKUFGQJSA-N
MW437.40 g/mol
LogP6.22
Rot. Bonds6

About [9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylcarbazol-3-yl]-diphenylborane

[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylcarbazol-3-yl]-diphenylborane (PubChem CID 144597046) has the molecular formula C32H28BN and a molecular weight of 437.40 g/mol. Its IUPAC name is [9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylcarbazol-3-yl]-diphenylborane.

Molecular Properties

Compound Name[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylcarbazol-3-yl]-diphenylborane
PubChem CID144597046
Molecular FormulaC32H28BN
Molecular Weight437.40 g/mol
Exact Mass437.23
IUPAC Name[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylcarbazol-3-yl]-diphenylborane
SMILESC=C/C=C(\C=C/C)n1c2ccc(C)cc2c2cc(B(c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C32H28BN/c1-4-12-28(13-5-2)34-31-20-18-24(3)22-29(31)30-23-27(19-21-32(30)34)33(25-14-8-6-9-15-25)26-16-10-7-11-17-26/h4-23H,1H2,2-3H3/b13-5-,28-12+
InChIKeyBSESXTBOWMWUCL-SWKUFGQJSA-N
XLogP6.22
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.40
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,6-dimethylcarbazole
CID 143924149
3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole
CID 142321916
12-[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzo[b]carbazol-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 145051771
4-bromo-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole
CID 146535446
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-phenylbenzimidazole
CID 134447803
3-(9H-carbazol-3-yl)-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole
CID 144645714
CID 174098939
CID 174098939
3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-4-yl]-6-phenyl-9-(4-phenylphenyl)carbazole
CID 145269130
(3-methylphenyl)-diphenylborane
CID 145125944
9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[4-methyl-3-[(4Z)-2-methylhepta-2,4-dien-3-yl]phenyl]carbazole
CID 153369792
ethane;3-[6-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]-9,10-diphenylanthracen-2-yl]-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole
CID 143933879
3-[4-[2-ethenyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-9-naphthalen-2-ylcarbazole
CID 145381399

Frequently Asked Questions

What is the IUPAC name of [9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylcarbazol-3-yl]-diphenylborane?
The IUPAC name of [9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylcarbazol-3-yl]-diphenylborane (CID 144597046) is [9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylcarbazol-3-yl]-diphenylborane.
What is the SMILES notation for [9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylcarbazol-3-yl]-diphenylborane?
The canonical SMILES for [9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylcarbazol-3-yl]-diphenylborane is C=C/C=C(\C=C/C)n1c2ccc(C)cc2c2cc(B(c3ccccc3)c3ccccc3)ccc21.
What is the InChIKey of [9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylcarbazol-3-yl]-diphenylborane?
The InChIKey is BSESXTBOWMWUCL-SWKUFGQJSA-N. The full InChI is InChI=1S/C32H28BN/c1-4-12-28(13-5-2)34-31-20-18-24(3)22-29(31)30-23-27(19-21-32(30)34)33(25-14-8-6-9-15-25)26-16-10-7-11-17-26/h4-23H,1H2,2-3H3/b13-5-,28-12+.
What are the key properties of [9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylcarbazol-3-yl]-diphenylborane?
[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylcarbazol-3-yl]-diphenylborane has a molecular weight of 437.40 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methylcarbazol-3-yl]-diphenylborane is sourced from PubChem (CID 144597046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).