[4-[3-[2-[(Z)-but-1-enyl]-3-methyl-1-phenylindol-5-yl]carbazol-9-yl]phenyl]boronic acid

C37H31BN2O2 — CID 145267724

IUPAC[4-[3-[2-[(Z)-but-1-enyl]-3-methyl-1-phenylindol-5-yl]carbazol-9-yl]phenyl]boronic acid
SMILESCC/C=C\c1c(C)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(B(O)O)cc3)ccc2n1-c1ccccc1
InChIInChI=1S/C37H31BN2O2/c1-3-4-13-34-25(2)32-23-26(15-21-36(32)39(34)29-10-6-5-7-11-29)27-16-22-37-33(24-27)31-12-8-9-14-35(31)40(37)30-19-17-28(18-20-30)38(41)42/h4-24,41-42H,3H2,1-2H3/b13-4-
InChIKeySWCSXHAOBCFURD-PQMHYQBVSA-N
MW546.48 g/mol
LogP7.81
Rot. Bonds6

About [4-[3-[2-[(Z)-but-1-enyl]-3-methyl-1-phenylindol-5-yl]carbazol-9-yl]phenyl]boronic acid

[4-[3-[2-[(Z)-but-1-enyl]-3-methyl-1-phenylindol-5-yl]carbazol-9-yl]phenyl]boronic acid (PubChem CID 145267724) has the molecular formula C37H31BN2O2 and a molecular weight of 546.48 g/mol. Its IUPAC name is [4-[3-[2-[(Z)-but-1-enyl]-3-methyl-1-phenylindol-5-yl]carbazol-9-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[3-[2-[(Z)-but-1-enyl]-3-methyl-1-phenylindol-5-yl]carbazol-9-yl]phenyl]boronic acid
PubChem CID145267724
Molecular FormulaC37H31BN2O2
Molecular Weight546.48 g/mol
Exact Mass546.25
IUPAC Name[4-[3-[2-[(Z)-but-1-enyl]-3-methyl-1-phenylindol-5-yl]carbazol-9-yl]phenyl]boronic acid
SMILESCC/C=C\c1c(C)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(B(O)O)cc3)ccc2n1-c1ccccc1
InChIInChI=1S/C37H31BN2O2/c1-3-4-13-34-25(2)32-23-26(15-21-36(32)39(34)29-10-6-5-7-11-29)27-16-22-37-33(24-27)31-12-8-9-14-35(31)40(37)30-19-17-28(18-20-30)38(41)42/h4-24,41-42H,3H2,1-2H3/b13-4-
InChIKeySWCSXHAOBCFURD-PQMHYQBVSA-N
XLogP7.81
TPSA50.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.48
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[9-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-phenylindol-5-yl]carbazol-3-yl]-9-phenylcarbazole
CID 139481669
[4-(2-triphenylen-2-ylcarbazol-9-yl)phenyl]boronic acid
CID 175054726
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
(6,9-diphenylcarbazol-2-yl)boronic acid
CID 86770794
3-methyl-1,5-diphenyl-2-[(Z)-prop-1-enyl]indole
CID 139299207
[8-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]boronic acid
CID 70661114
buta-1,3-diene;[9-(4-phenylphenyl)carbazol-3-yl]boronic acid
CID 145148607
3-[4-[9-[4-(4-methylphenyl)phenyl]carbazol-3-yl]phenyl]-9-phenylcarbazole
CID 121287007
3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 118268216
9-phenyl-3-[4-[3-(4-phenylphenyl)carbazol-9-yl]phenyl]carbazole
CID 126682013
3-(9-phenylcarbazol-3-yl)-9-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazole
CID 174179535

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-[(Z)-but-1-enyl]-3-methyl-1-phenylindol-5-yl]carbazol-9-yl]phenyl]boronic acid?
The IUPAC name of [4-[3-[2-[(Z)-but-1-enyl]-3-methyl-1-phenylindol-5-yl]carbazol-9-yl]phenyl]boronic acid (CID 145267724) is [4-[3-[2-[(Z)-but-1-enyl]-3-methyl-1-phenylindol-5-yl]carbazol-9-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[3-[2-[(Z)-but-1-enyl]-3-methyl-1-phenylindol-5-yl]carbazol-9-yl]phenyl]boronic acid?
The canonical SMILES for [4-[3-[2-[(Z)-but-1-enyl]-3-methyl-1-phenylindol-5-yl]carbazol-9-yl]phenyl]boronic acid is CC/C=C\c1c(C)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(B(O)O)cc3)ccc2n1-c1ccccc1.
What is the InChIKey of [4-[3-[2-[(Z)-but-1-enyl]-3-methyl-1-phenylindol-5-yl]carbazol-9-yl]phenyl]boronic acid?
The InChIKey is SWCSXHAOBCFURD-PQMHYQBVSA-N. The full InChI is InChI=1S/C37H31BN2O2/c1-3-4-13-34-25(2)32-23-26(15-21-36(32)39(34)29-10-6-5-7-11-29)27-16-22-37-33(24-27)31-12-8-9-14-35(31)40(37)30-19-17-28(18-20-30)38(41)42/h4-24,41-42H,3H2,1-2H3/b13-4-.
What are the key properties of [4-[3-[2-[(Z)-but-1-enyl]-3-methyl-1-phenylindol-5-yl]carbazol-9-yl]phenyl]boronic acid?
[4-[3-[2-[(Z)-but-1-enyl]-3-methyl-1-phenylindol-5-yl]carbazol-9-yl]phenyl]boronic acid has a molecular weight of 546.48 g/mol, XLogP of 7.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-[(Z)-but-1-enyl]-3-methyl-1-phenylindol-5-yl]carbazol-9-yl]phenyl]boronic acid is sourced from PubChem (CID 145267724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).