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

C38H33BN2O2 — CID 90062547

IUPAC3,10-diphenyl-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-a]carbazole
SMILESCC1(C)OB(c2ccc(-c3ccc4c(c3)c3ccc5c(ccn5-c5ccccc5)c3n4-c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C38H33BN2O2/c1-37(2)38(3,4)43-39(42-37)28-18-15-26(16-19-28)27-17-21-35-33(25-27)31-20-22-34-32(23-24-40(34)29-11-7-5-8-12-29)36(31)41(35)30-13-9-6-10-14-30/h5-25H,1-4H3
InChIKeyDHXJDMOAUZRYBT-UHFFFAOYSA-N
MW560.51 g/mol
LogP8.69
Rot. Bonds4

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

3,10-diphenyl-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-a]carbazole (PubChem CID 90062547) has the molecular formula C38H33BN2O2 and a molecular weight of 560.51 g/mol. Its IUPAC name is 3,10-diphenyl-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-a]carbazole.

Molecular Properties

Compound Name3,10-diphenyl-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-a]carbazole
PubChem CID90062547
Molecular FormulaC38H33BN2O2
Molecular Weight560.51 g/mol
Exact Mass560.26
IUPAC Name3,10-diphenyl-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-a]carbazole
SMILESCC1(C)OB(c2ccc(-c3ccc4c(c3)c3ccc5c(ccn5-c5ccccc5)c3n4-c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C38H33BN2O2/c1-37(2)38(3,4)43-39(42-37)28-18-15-26(16-19-28)27-17-21-35-33(25-27)31-20-22-34-32(23-24-40(34)29-11-7-5-8-12-29)36(31)41(35)30-13-9-6-10-14-30/h5-25H,1-4H3
InChIKeyDHXJDMOAUZRYBT-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 3,10-diphenyl-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-a]carbazole?
The IUPAC name of 3,10-diphenyl-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-a]carbazole (CID 90062547) is 3,10-diphenyl-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-a]carbazole.
What is the SMILES notation for 3,10-diphenyl-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-a]carbazole?
The canonical SMILES for 3,10-diphenyl-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-a]carbazole is CC1(C)OB(c2ccc(-c3ccc4c(c3)c3ccc5c(ccn5-c5ccccc5)c3n4-c3ccccc3)cc2)OC1(C)C.
What is the InChIKey of 3,10-diphenyl-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-a]carbazole?
The InChIKey is DHXJDMOAUZRYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33BN2O2/c1-37(2)38(3,4)43-39(42-37)28-18-15-26(16-19-28)27-17-21-35-33(25-27)31-20-22-34-32(23-24-40(34)29-11-7-5-8-12-29)36(31)41(35)30-13-9-6-10-14-30/h5-25H,1-4H3.
What are the key properties of 3,10-diphenyl-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-a]carbazole?
3,10-diphenyl-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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 3,10-diphenyl-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolo[3,2-a]carbazole is sourced from PubChem (CID 90062547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).