N-[4-(2-bromocarbazol-9-yl)phenyl]-4-carbazol-9-yl-N-phenylaniline

C42H28BrN3 — CID 66585388

IUPACN-[4-(2-bromocarbazol-9-yl)phenyl]-4-carbazol-9-yl-N-phenylaniline
SMILESBrc1ccc2c3ccccc3n(-c3ccc(N(c4ccccc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)c2c1
InChIInChI=1S/C42H28BrN3/c43-29-18-27-38-37-14-6-9-17-41(37)46(42(38)28-29)34-25-21-32(22-26-34)44(30-10-2-1-3-11-30)31-19-23-33(24-20-31)45-39-15-7-4-12-35(39)36-13-5-8-16-40(36)45/h1-28H
InChIKeyCJZIZACNEVDDFZ-UHFFFAOYSA-N
MW654.61 g/mol
LogP12.11
Rot. Bonds5

About N-[4-(2-bromocarbazol-9-yl)phenyl]-4-carbazol-9-yl-N-phenylaniline

N-[4-(2-bromocarbazol-9-yl)phenyl]-4-carbazol-9-yl-N-phenylaniline (PubChem CID 66585388) has the molecular formula C42H28BrN3 and a molecular weight of 654.61 g/mol. Its IUPAC name is N-[4-(2-bromocarbazol-9-yl)phenyl]-4-carbazol-9-yl-N-phenylaniline.

Molecular Properties

Compound NameN-[4-(2-bromocarbazol-9-yl)phenyl]-4-carbazol-9-yl-N-phenylaniline
PubChem CID66585388
Molecular FormulaC42H28BrN3
Molecular Weight654.61 g/mol
Exact Mass653.15
IUPAC NameN-[4-(2-bromocarbazol-9-yl)phenyl]-4-carbazol-9-yl-N-phenylaniline
SMILESBrc1ccc2c3ccccc3n(-c3ccc(N(c4ccccc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)c2c1
InChIInChI=1S/C42H28BrN3/c43-29-18-27-38-37-14-6-9-17-41(37)46(42(38)28-29)34-25-21-32(22-26-34)44(30-10-2-1-3-11-30)31-19-23-33(24-20-31)45-39-15-7-4-12-35(39)36-13-5-8-16-40(36)45/h1-28H
InChIKeyCJZIZACNEVDDFZ-UHFFFAOYSA-N
XLogP12.11
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.61
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromocarbazol-9-yl)phenyl]-4-carbazol-9-yl-N-phenylaniline?
The IUPAC name of N-[4-(2-bromocarbazol-9-yl)phenyl]-4-carbazol-9-yl-N-phenylaniline (CID 66585388) is N-[4-(2-bromocarbazol-9-yl)phenyl]-4-carbazol-9-yl-N-phenylaniline.
What is the SMILES notation for N-[4-(2-bromocarbazol-9-yl)phenyl]-4-carbazol-9-yl-N-phenylaniline?
The canonical SMILES for N-[4-(2-bromocarbazol-9-yl)phenyl]-4-carbazol-9-yl-N-phenylaniline is Brc1ccc2c3ccccc3n(-c3ccc(N(c4ccccc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)c2c1.
What is the InChIKey of N-[4-(2-bromocarbazol-9-yl)phenyl]-4-carbazol-9-yl-N-phenylaniline?
The InChIKey is CJZIZACNEVDDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28BrN3/c43-29-18-27-38-37-14-6-9-17-41(37)46(42(38)28-29)34-25-21-32(22-26-34)44(30-10-2-1-3-11-30)31-19-23-33(24-20-31)45-39-15-7-4-12-35(39)36-13-5-8-16-40(36)45/h1-28H.
What are the key properties of N-[4-(2-bromocarbazol-9-yl)phenyl]-4-carbazol-9-yl-N-phenylaniline?
N-[4-(2-bromocarbazol-9-yl)phenyl]-4-carbazol-9-yl-N-phenylaniline has a molecular weight of 654.61 g/mol, XLogP of 12.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromocarbazol-9-yl)phenyl]-4-carbazol-9-yl-N-phenylaniline is sourced from PubChem (CID 66585388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).