N-(4-phenanthren-9-ylphenyl)-N-phenyl-3-(11-phenylbenzo[a]carbazol-6-yl)aniline

C54H36N2 — CID 166659716

IUPACN-(4-phenanthren-9-ylphenyl)-N-phenyl-3-(11-phenylbenzo[a]carbazol-6-yl)aniline
SMILESc1ccc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cccc(-c3cc4ccccc4c4c3c3ccccc3n4-c3ccccc3)c2)cc1
InChIInChI=1S/C54H36N2/c1-3-19-41(20-4-1)55(43-32-30-37(31-33-43)50-35-39-16-7-9-24-45(39)47-26-11-12-27-48(47)50)44-23-15-18-38(34-44)51-36-40-17-8-10-25-46(40)54-53(51)49-28-13-14-29-52(49)56(54)42-21-5-2-6-22-42/h1-36H
InChIKeyOXCUVASDCUXQES-UHFFFAOYSA-N
MW712.90 g/mol
LogP15.05
Rot. Bonds6

About N-(4-phenanthren-9-ylphenyl)-N-phenyl-3-(11-phenylbenzo[a]carbazol-6-yl)aniline

N-(4-phenanthren-9-ylphenyl)-N-phenyl-3-(11-phenylbenzo[a]carbazol-6-yl)aniline (PubChem CID 166659716) has the molecular formula C54H36N2 and a molecular weight of 712.90 g/mol. Its IUPAC name is N-(4-phenanthren-9-ylphenyl)-N-phenyl-3-(11-phenylbenzo[a]carbazol-6-yl)aniline.

Molecular Properties

Compound NameN-(4-phenanthren-9-ylphenyl)-N-phenyl-3-(11-phenylbenzo[a]carbazol-6-yl)aniline
PubChem CID166659716
Molecular FormulaC54H36N2
Molecular Weight712.90 g/mol
Exact Mass712.29
IUPAC NameN-(4-phenanthren-9-ylphenyl)-N-phenyl-3-(11-phenylbenzo[a]carbazol-6-yl)aniline
SMILESc1ccc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cccc(-c3cc4ccccc4c4c3c3ccccc3n4-c3ccccc3)c2)cc1
InChIInChI=1S/C54H36N2/c1-3-19-41(20-4-1)55(43-32-30-37(31-33-43)50-35-39-16-7-9-24-45(39)47-26-11-12-27-48(47)50)44-23-15-18-38(34-44)51-36-40-17-8-10-25-46(40)54-53(51)49-28-13-14-29-52(49)56(54)42-21-5-2-6-22-42/h1-36H
InChIKeyOXCUVASDCUXQES-UHFFFAOYSA-N
XLogP15.05
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.90
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(4-phenanthren-9-ylphenyl)-3-(11-phenylbenzo[a]carbazol-6-yl)aniline
CID 166660342
N-(4-phenanthren-9-ylphenyl)-N-[3-(11-phenylbenzo[a]carbazol-6-yl)phenyl]phenanthren-2-amine
CID 167196384
N-[4-(3,5-diphenylphenyl)phenyl]-N-phenyl-3-(11-phenylbenzo[a]carbazol-6-yl)aniline
CID 166660311
N-[3-(11-phenylbenzo[a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine
CID 167195599
N-(4-phenanthren-2-ylphenyl)-3-phenyl-N-[3-(11-phenylbenzo[a]carbazol-6-yl)phenyl]aniline
CID 166660622
N-[3-(11-phenylbenzo[a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 166660282
N-[4-(4-naphthalen-1-ylphenyl)phenyl]-3,5-diphenyl-N-[3-(11-phenylbenzo[a]carbazol-6-yl)phenyl]aniline
CID 166660632
N-(4-naphthalen-1-ylphenyl)-3,5-diphenyl-N-[3-(11-phenylbenzo[a]carbazol-6-yl)phenyl]aniline
CID 167195087
N,N-bis(4-phenanthren-9-ylphenyl)-3-(9-phenylcarbazol-4-yl)aniline
CID 167195296
N-(4-carbazol-9-ylphenyl)-3-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 146580585
N,N-diphenyl-4-[11-phenyl-6-(4-phenylphenyl)benzo[a]carbazol-9-yl]aniline
CID 174306559
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-[3-(9-phenylcarbazol-4-yl)phenyl]aniline
CID 166660024

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-9-ylphenyl)-N-phenyl-3-(11-phenylbenzo[a]carbazol-6-yl)aniline?
The IUPAC name of N-(4-phenanthren-9-ylphenyl)-N-phenyl-3-(11-phenylbenzo[a]carbazol-6-yl)aniline (CID 166659716) is N-(4-phenanthren-9-ylphenyl)-N-phenyl-3-(11-phenylbenzo[a]carbazol-6-yl)aniline.
What is the SMILES notation for N-(4-phenanthren-9-ylphenyl)-N-phenyl-3-(11-phenylbenzo[a]carbazol-6-yl)aniline?
The canonical SMILES for N-(4-phenanthren-9-ylphenyl)-N-phenyl-3-(11-phenylbenzo[a]carbazol-6-yl)aniline is c1ccc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cccc(-c3cc4ccccc4c4c3c3ccccc3n4-c3ccccc3)c2)cc1.
What is the InChIKey of N-(4-phenanthren-9-ylphenyl)-N-phenyl-3-(11-phenylbenzo[a]carbazol-6-yl)aniline?
The InChIKey is OXCUVASDCUXQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2/c1-3-19-41(20-4-1)55(43-32-30-37(31-33-43)50-35-39-16-7-9-24-45(39)47-26-11-12-27-48(47)50)44-23-15-18-38(34-44)51-36-40-17-8-10-25-46(40)54-53(51)49-28-13-14-29-52(49)56(54)42-21-5-2-6-22-42/h1-36H.
What are the key properties of N-(4-phenanthren-9-ylphenyl)-N-phenyl-3-(11-phenylbenzo[a]carbazol-6-yl)aniline?
N-(4-phenanthren-9-ylphenyl)-N-phenyl-3-(11-phenylbenzo[a]carbazol-6-yl)aniline has a molecular weight of 712.90 g/mol, XLogP of 15.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenanthren-9-ylphenyl)-N-phenyl-3-(11-phenylbenzo[a]carbazol-6-yl)aniline is sourced from PubChem (CID 166659716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).