[4-(3,10-diphenylpyrrolo[3,2-a]carbazol-7-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane

C40H39BN2O — CID 90062606

IUPAC[4-(3,10-diphenylpyrrolo[3,2-a]carbazol-7-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane
SMILESCB(OC(C)(C)C(C)(C)C)c1ccc(-c2ccc3c(c2)c2ccc4c(ccn4-c4ccccc4)c2n3-c2ccccc2)cc1
InChIInChI=1S/C40H39BN2O/c1-39(2,3)40(4,5)44-41(6)30-20-17-28(18-21-30)29-19-23-37-35(27-29)33-22-24-36-34(25-26-42(36)31-13-9-7-10-14-31)38(33)43(37)32-15-11-8-12-16-32/h7-27H,1-6H3
InChIKeyVIJVXQLVXYJSCK-UHFFFAOYSA-N
MW574.58 g/mol
LogP10.06
Rot. Bonds6

About [4-(3,10-diphenylpyrrolo[3,2-a]carbazol-7-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane

[4-(3,10-diphenylpyrrolo[3,2-a]carbazol-7-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane (PubChem CID 90062606) has the molecular formula C40H39BN2O and a molecular weight of 574.58 g/mol. Its IUPAC name is [4-(3,10-diphenylpyrrolo[3,2-a]carbazol-7-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane.

Molecular Properties

Compound Name[4-(3,10-diphenylpyrrolo[3,2-a]carbazol-7-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane
PubChem CID90062606
Molecular FormulaC40H39BN2O
Molecular Weight574.58 g/mol
Exact Mass574.32
IUPAC Name[4-(3,10-diphenylpyrrolo[3,2-a]carbazol-7-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane
SMILESCB(OC(C)(C)C(C)(C)C)c1ccc(-c2ccc3c(c2)c2ccc4c(ccn4-c4ccccc4)c2n3-c2ccccc2)cc1
InChIInChI=1S/C40H39BN2O/c1-39(2,3)40(4,5)44-41(6)30-20-17-28(18-21-30)29-19-23-37-35(27-29)33-22-24-36-34(25-26-42(36)31-13-9-7-10-14-31)38(33)43(37)32-15-11-8-12-16-32/h7-27H,1-6H3
InChIKeyVIJVXQLVXYJSCK-UHFFFAOYSA-N
XLogP10.06
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-10-[4-(7-phenyltriphenylen-2-yl)phenyl]pyrrolo[3,2-a]carbazole
CID 118314952
10-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-3-(3,5-diphenylphenyl)pyrrolo[3,2-a]carbazole
CID 118315552
3-phenyl-10-(3-triphenylen-2-ylphenyl)pyrrolo[3,2-a]carbazole
CID 118314949
3-phenyl-10-[9-(3-phenylphenyl)carbazol-3-yl]pyrrolo[3,2-a]carbazole
CID 144815931
10-[4-(10-phenylphenazin-5-yl)phenyl]-3-(4-phenylphenyl)pyrrolo[3,2-a]carbazole
CID 118315454
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-3-phenyl-7-(9-phenylcarbazol-3-yl)pyrrolo[3,2-a]carbazole
CID 90183196
3,10-diphenyl-7-(5-phenylpyrazin-2-yl)pyrrolo[3,2-a]carbazole
CID 123618530
4-[3-(3,7-diphenylpyrrolo[3,2-a]carbazol-10-yl)phenyl]benzonitrile
CID 118260329
N-[4-(10,18-diphenyl-10,18,23-triazahexacyclo[11.10.0.03,11.04,9.014,22.017,21]tricosa-1(13),2,4,6,8,11,14(22),15,17(21),19-decaen-23-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 90267456
3,7-diphenylpyrrolo[3,2-a]carbazol-10-amine
CID 90090983
N-[4-(10,19-diphenyl-10,14,19-triazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaen-14-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 90267399
10-[3-(10-phenylanthracen-9-yl)phenyl]-3-(4-phenylphenyl)pyrrolo[3,2-a]carbazole
CID 118315429

Frequently Asked Questions

What is the IUPAC name of [4-(3,10-diphenylpyrrolo[3,2-a]carbazol-7-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane?
The IUPAC name of [4-(3,10-diphenylpyrrolo[3,2-a]carbazol-7-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane (CID 90062606) is [4-(3,10-diphenylpyrrolo[3,2-a]carbazol-7-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane.
What is the SMILES notation for [4-(3,10-diphenylpyrrolo[3,2-a]carbazol-7-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane?
The canonical SMILES for [4-(3,10-diphenylpyrrolo[3,2-a]carbazol-7-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane is CB(OC(C)(C)C(C)(C)C)c1ccc(-c2ccc3c(c2)c2ccc4c(ccn4-c4ccccc4)c2n3-c2ccccc2)cc1.
What is the InChIKey of [4-(3,10-diphenylpyrrolo[3,2-a]carbazol-7-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane?
The InChIKey is VIJVXQLVXYJSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39BN2O/c1-39(2,3)40(4,5)44-41(6)30-20-17-28(18-21-30)29-19-23-37-35(27-29)33-22-24-36-34(25-26-42(36)31-13-9-7-10-14-31)38(33)43(37)32-15-11-8-12-16-32/h7-27H,1-6H3.
What are the key properties of [4-(3,10-diphenylpyrrolo[3,2-a]carbazol-7-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane?
[4-(3,10-diphenylpyrrolo[3,2-a]carbazol-7-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane has a molecular weight of 574.58 g/mol, XLogP of 10.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,10-diphenylpyrrolo[3,2-a]carbazol-7-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane is sourced from PubChem (CID 90062606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).