[6-[12-(6-phenyl-2-pyridinyl)indolo[2,3-a]carbazol-11-yl]-2-pyridinyl]-bis(2,4,6-trimethylphenyl)borane

C52H43BN4 — CID 123501089

IUPAC[6-[12-(6-phenyl-2-pyridinyl)indolo[2,3-a]carbazol-11-yl]-2-pyridinyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2cccc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc(-c7ccccc7)n6)c5c43)n2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C52H43BN4/c1-32-28-34(3)49(35(4)29-32)53(50-36(5)30-33(2)31-37(50)6)46-23-15-25-48(55-46)57-45-22-13-11-19-40(45)42-27-26-41-39-18-10-12-21-44(39)56(51(41)52(42)57)47-24-14-20-43(54-47)38-16-8-7-9-17-38/h7-31H,1-6H3
InChIKeyMCLKRDXGGKUBOA-UHFFFAOYSA-N
MW734.76 g/mol
LogP10.70
Rot. Bonds6

About [6-[12-(6-phenyl-2-pyridinyl)indolo[2,3-a]carbazol-11-yl]-2-pyridinyl]-bis(2,4,6-trimethylphenyl)borane

[6-[12-(6-phenyl-2-pyridinyl)indolo[2,3-a]carbazol-11-yl]-2-pyridinyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 123501089) has the molecular formula C52H43BN4 and a molecular weight of 734.76 g/mol. Its IUPAC name is [6-[12-(6-phenyl-2-pyridinyl)indolo[2,3-a]carbazol-11-yl]-2-pyridinyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[6-[12-(6-phenyl-2-pyridinyl)indolo[2,3-a]carbazol-11-yl]-2-pyridinyl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID123501089
Molecular FormulaC52H43BN4
Molecular Weight734.76 g/mol
Exact Mass734.36
IUPAC Name[6-[12-(6-phenyl-2-pyridinyl)indolo[2,3-a]carbazol-11-yl]-2-pyridinyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2cccc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc(-c7ccccc7)n6)c5c43)n2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C52H43BN4/c1-32-28-34(3)49(35(4)29-32)53(50-36(5)30-33(2)31-37(50)6)46-23-15-25-48(55-46)57-45-22-13-11-19-40(45)42-27-26-41-39-18-10-12-21-44(39)56(51(41)52(42)57)47-24-14-20-43(54-47)38-16-8-7-9-17-38/h7-31H,1-6H3
InChIKeyMCLKRDXGGKUBOA-UHFFFAOYSA-N
XLogP10.70
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.76
LogP ≤ 510.70
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 [6-[12-(6-phenyl-2-pyridinyl)indolo[2,3-a]carbazol-11-yl]-2-pyridinyl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [6-[12-(6-phenyl-2-pyridinyl)indolo[2,3-a]carbazol-11-yl]-2-pyridinyl]-bis(2,4,6-trimethylphenyl)borane (CID 123501089) is [6-[12-(6-phenyl-2-pyridinyl)indolo[2,3-a]carbazol-11-yl]-2-pyridinyl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [6-[12-(6-phenyl-2-pyridinyl)indolo[2,3-a]carbazol-11-yl]-2-pyridinyl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [6-[12-(6-phenyl-2-pyridinyl)indolo[2,3-a]carbazol-11-yl]-2-pyridinyl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2cccc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6cccc(-c7ccccc7)n6)c5c43)n2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [6-[12-(6-phenyl-2-pyridinyl)indolo[2,3-a]carbazol-11-yl]-2-pyridinyl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is MCLKRDXGGKUBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43BN4/c1-32-28-34(3)49(35(4)29-32)53(50-36(5)30-33(2)31-37(50)6)46-23-15-25-48(55-46)57-45-22-13-11-19-40(45)42-27-26-41-39-18-10-12-21-44(39)56(51(41)52(42)57)47-24-14-20-43(54-47)38-16-8-7-9-17-38/h7-31H,1-6H3.
What are the key properties of [6-[12-(6-phenyl-2-pyridinyl)indolo[2,3-a]carbazol-11-yl]-2-pyridinyl]-bis(2,4,6-trimethylphenyl)borane?
[6-[12-(6-phenyl-2-pyridinyl)indolo[2,3-a]carbazol-11-yl]-2-pyridinyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 734.76 g/mol, XLogP of 10.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[12-(6-phenyl-2-pyridinyl)indolo[2,3-a]carbazol-11-yl]-2-pyridinyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 123501089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).