10-phenyl-3-(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole

C38H33BN2O2 — CID 90062573

IUPAC10-phenyl-3-(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2ccc4c(ccn4-c4ccc(-c5ccccc5)cc4)c2n3-c2ccccc2)OC1(C)C
InChIInChI=1S/C38H33BN2O2/c1-37(2)38(3,4)43-39(42-37)28-17-21-35-33(25-28)31-20-22-34-32(36(31)41(35)30-13-9-6-10-14-30)23-24-40(34)29-18-15-27(16-19-29)26-11-7-5-8-12-26/h5-25H,1-4H3
InChIKeyCTSBVDNSWSDHSN-UHFFFAOYSA-N
MW560.51 g/mol
LogP8.69
Rot. Bonds4

About 10-phenyl-3-(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole

10-phenyl-3-(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole (PubChem CID 90062573) has the molecular formula C38H33BN2O2 and a molecular weight of 560.51 g/mol. Its IUPAC name is 10-phenyl-3-(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole.

Molecular Properties

Compound Name10-phenyl-3-(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole
PubChem CID90062573
Molecular FormulaC38H33BN2O2
Molecular Weight560.51 g/mol
Exact Mass560.26
IUPAC Name10-phenyl-3-(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2ccc4c(ccn4-c4ccc(-c5ccccc5)cc4)c2n3-c2ccccc2)OC1(C)C
InChIInChI=1S/C38H33BN2O2/c1-37(2)38(3,4)43-39(42-37)28-17-21-35-33(25-28)31-20-22-34-32(36(31)41(35)30-13-9-6-10-14-30)23-24-40(34)29-18-15-27(16-19-29)26-11-7-5-8-12-26/h5-25H,1-4H3
InChIKeyCTSBVDNSWSDHSN-UHFFFAOYSA-N
XLogP8.69
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.51
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-phenyl-3-(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole?
The IUPAC name of 10-phenyl-3-(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole (CID 90062573) is 10-phenyl-3-(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole.
What is the SMILES notation for 10-phenyl-3-(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole?
The canonical SMILES for 10-phenyl-3-(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole is CC1(C)OB(c2ccc3c(c2)c2ccc4c(ccn4-c4ccc(-c5ccccc5)cc4)c2n3-c2ccccc2)OC1(C)C.
What is the InChIKey of 10-phenyl-3-(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole?
The InChIKey is CTSBVDNSWSDHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33BN2O2/c1-37(2)38(3,4)43-39(42-37)28-17-21-35-33(25-28)31-20-22-34-32(36(31)41(35)30-13-9-6-10-14-30)23-24-40(34)29-18-15-27(16-19-29)26-11-7-5-8-12-26/h5-25H,1-4H3.
What are the key properties of 10-phenyl-3-(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole?
10-phenyl-3-(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole has a molecular weight of 560.51 g/mol, XLogP of 8.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-3-(4-phenylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole is sourced from PubChem (CID 90062573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).