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

C68H44N2 — CID 166660342

IUPACN,N-bis(4-phenanthren-9-ylphenyl)-3-(11-phenylbenzo[a]carbazol-6-yl)aniline
SMILESc1ccc(-n2c3ccccc3c3c(-c4cccc(N(c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c4)cc4ccccc4c32)cc1
InChIInChI=1S/C68H44N2/c1-2-21-51(22-3-1)70-66-32-15-14-31-62(66)67-65(44-50-19-6-9-26-57(50)68(67)70)47-20-16-23-54(41-47)69(52-37-33-45(34-38-52)63-42-48-17-4-7-24-55(48)58-27-10-12-29-60(58)63)53-39-35-46(36-40-53)64-43-49-18-5-8-25-56(49)59-28-11-13-30-61(59)64/h1-44H
InChIKeyISMYSXWITPYGIF-UHFFFAOYSA-N
MW889.11 g/mol
LogP19.02
Rot. Bonds7

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

N,N-bis(4-phenanthren-9-ylphenyl)-3-(11-phenylbenzo[a]carbazol-6-yl)aniline (PubChem CID 166660342) has the molecular formula C68H44N2 and a molecular weight of 889.11 g/mol. Its IUPAC name is N,N-bis(4-phenanthren-9-ylphenyl)-3-(11-phenylbenzo[a]carbazol-6-yl)aniline.

Molecular Properties

Compound NameN,N-bis(4-phenanthren-9-ylphenyl)-3-(11-phenylbenzo[a]carbazol-6-yl)aniline
PubChem CID166660342
Molecular FormulaC68H44N2
Molecular Weight889.11 g/mol
Exact Mass888.35
IUPAC NameN,N-bis(4-phenanthren-9-ylphenyl)-3-(11-phenylbenzo[a]carbazol-6-yl)aniline
SMILESc1ccc(-n2c3ccccc3c3c(-c4cccc(N(c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c4)cc4ccccc4c32)cc1
InChIInChI=1S/C68H44N2/c1-2-21-51(22-3-1)70-66-32-15-14-31-62(66)67-65(44-50-19-6-9-26-57(50)68(67)70)47-20-16-23-54(41-47)69(52-37-33-45(34-38-52)63-42-48-17-4-7-24-55(48)58-27-10-12-29-60(58)63)53-39-35-46(36-40-53)64-43-49-18-5-8-25-56(49)59-28-11-13-30-61(59)64/h1-44H
InChIKeyISMYSXWITPYGIF-UHFFFAOYSA-N
XLogP19.02
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.11
LogP ≤ 519.02
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-(4-phenanthren-9-ylphenyl)-N-phenyl-3-(11-phenylbenzo[a]carbazol-6-yl)aniline
CID 166659716
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,N-bis(4-phenanthren-9-ylphenyl)-3-(11-phenylbenzo[a]carbazol-6-yl)aniline?
The IUPAC name of N,N-bis(4-phenanthren-9-ylphenyl)-3-(11-phenylbenzo[a]carbazol-6-yl)aniline (CID 166660342) is N,N-bis(4-phenanthren-9-ylphenyl)-3-(11-phenylbenzo[a]carbazol-6-yl)aniline.
What is the SMILES notation for N,N-bis(4-phenanthren-9-ylphenyl)-3-(11-phenylbenzo[a]carbazol-6-yl)aniline?
The canonical SMILES for N,N-bis(4-phenanthren-9-ylphenyl)-3-(11-phenylbenzo[a]carbazol-6-yl)aniline is c1ccc(-n2c3ccccc3c3c(-c4cccc(N(c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c4)cc4ccccc4c32)cc1.
What is the InChIKey of N,N-bis(4-phenanthren-9-ylphenyl)-3-(11-phenylbenzo[a]carbazol-6-yl)aniline?
The InChIKey is ISMYSXWITPYGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H44N2/c1-2-21-51(22-3-1)70-66-32-15-14-31-62(66)67-65(44-50-19-6-9-26-57(50)68(67)70)47-20-16-23-54(41-47)69(52-37-33-45(34-38-52)63-42-48-17-4-7-24-55(48)58-27-10-12-29-60(58)63)53-39-35-46(36-40-53)64-43-49-18-5-8-25-56(49)59-28-11-13-30-61(59)64/h1-44H.
What are the key properties of N,N-bis(4-phenanthren-9-ylphenyl)-3-(11-phenylbenzo[a]carbazol-6-yl)aniline?
N,N-bis(4-phenanthren-9-ylphenyl)-3-(11-phenylbenzo[a]carbazol-6-yl)aniline has a molecular weight of 889.11 g/mol, XLogP of 19.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-phenanthren-9-ylphenyl)-3-(11-phenylbenzo[a]carbazol-6-yl)aniline is sourced from PubChem (CID 166660342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).