7-(5-bromo-2-pyridinyl)-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C80H76B3BrN6O6 — CID 158012218

IUPAC7-(5-bromo-2-pyridinyl)-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc(-c2ccc3c(c2)c2ccc4c(ccn4-c4ccccc4)c2n3-c2ccccc2)nc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3ccc4c(c3)c3ccc5c(ccn5-c5ccccc5)c3n4-c3ccccc3)nc2)OC1(C)C
InChIInChI=1S/C37H32BN3O2.C31H20BrN3.C12H24B2O4/c1-36(2)37(3,4)43-38(42-36)26-16-18-32(39-24-26)25-15-19-34-31(23-25)29-17-20-33-30(21-22-40(33)27-11-7-5-8-12-27)35(29)41(34)28-13-9-6-10-14-28;32-22-12-14-28(33-20-22)21-11-15-30-27(19-21)25-13-16-29-26(17-18-34(29)23-7-3-1-4-8-23)31(25)35(30)24-9-5-2-6-10-24;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-24H,1-4H3;1-20H;1-8H3
InChIKeyFFALVKGDGSHTHB-UHFFFAOYSA-N
MW1329.86 g/mol
LogP18.89
Rot. Bonds8

About 7-(5-bromo-2-pyridinyl)-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

7-(5-bromo-2-pyridinyl)-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158012218) has the molecular formula C80H76B3BrN6O6 and a molecular weight of 1329.86 g/mol. Its IUPAC name is 7-(5-bromo-2-pyridinyl)-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name7-(5-bromo-2-pyridinyl)-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID158012218
Molecular FormulaC80H76B3BrN6O6
Molecular Weight1329.86 g/mol
Exact Mass1328.53
IUPAC Name7-(5-bromo-2-pyridinyl)-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc(-c2ccc3c(c2)c2ccc4c(ccn4-c4ccccc4)c2n3-c2ccccc2)nc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3ccc4c(c3)c3ccc5c(ccn5-c5ccccc5)c3n4-c3ccccc3)nc2)OC1(C)C
InChIInChI=1S/C37H32BN3O2.C31H20BrN3.C12H24B2O4/c1-36(2)37(3,4)43-38(42-36)26-16-18-32(39-24-26)25-15-19-34-31(23-25)29-17-20-33-30(21-22-40(33)27-11-7-5-8-12-27)35(29)41(34)28-13-9-6-10-14-28;32-22-12-14-28(33-20-22)21-11-15-30-27(19-21)25-13-16-29-26(17-18-34(29)23-7-3-1-4-8-23)31(25)35(30)24-9-5-2-6-10-24;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-24H,1-4H3;1-20H;1-8H3
InChIKeyFFALVKGDGSHTHB-UHFFFAOYSA-N
XLogP18.89
TPSA100.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001329.86
LogP ≤ 518.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 7-(5-bromo-2-pyridinyl)-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

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CID 57997059
2-Phenyl-5-[4-[4-(2-phenyl-7-pyridin-4-ylindolo[2,3-b]carbazol-5-yl)phenyl]phenyl]-7-pyridin-4-ylindolo[2,3-b]carbazole
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bis(7-(3,6-dimethylcarbazol-9-yl)-5-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+)
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CID 68063621
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3,10-Diphenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-a]carbazole
CID 90035846
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CID 90062520
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CID 90062573

Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-2-pyridinyl)-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 7-(5-bromo-2-pyridinyl)-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158012218) is 7-(5-bromo-2-pyridinyl)-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 7-(5-bromo-2-pyridinyl)-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 7-(5-bromo-2-pyridinyl)-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc(-c2ccc3c(c2)c2ccc4c(ccn4-c4ccccc4)c2n3-c2ccccc2)nc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3ccc4c(c3)c3ccc5c(ccn5-c5ccccc5)c3n4-c3ccccc3)nc2)OC1(C)C.
What is the InChIKey of 7-(5-bromo-2-pyridinyl)-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is FFALVKGDGSHTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32BN3O2.C31H20BrN3.C12H24B2O4/c1-36(2)37(3,4)43-38(42-36)26-16-18-32(39-24-26)25-15-19-34-31(23-25)29-17-20-33-30(21-22-40(33)27-11-7-5-8-12-27)35(29)41(34)28-13-9-6-10-14-28;32-22-12-14-28(33-20-22)21-11-15-30-27(19-21)25-13-16-29-26(17-18-34(29)23-7-3-1-4-8-23)31(25)35(30)24-9-5-2-6-10-24;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-24H,1-4H3;1-20H;1-8H3.
What are the key properties of 7-(5-bromo-2-pyridinyl)-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
7-(5-bromo-2-pyridinyl)-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1329.86 g/mol, XLogP of 18.89, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromo-2-pyridinyl)-3,10-diphenylpyrrolo[3,2-a]carbazole;3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolo[3,2-a]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158012218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).