N,N-bis(4-phenanthren-9-ylphenyl)-3-(9-phenylcarbazol-4-yl)aniline

C64H42N2 — CID 167195296

IUPACN,N-bis(4-phenanthren-9-ylphenyl)-3-(9-phenylcarbazol-4-yl)aniline
SMILESc1ccc(-n2c3ccccc3c3c(-c4cccc(N(c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c4)cccc32)cc1
InChIInChI=1S/C64H42N2/c1-2-19-48(20-3-1)66-62-30-13-12-28-59(62)64-54(29-15-31-63(64)66)45-18-14-21-51(40-45)65(49-36-32-43(33-37-49)60-41-46-16-4-6-22-52(46)55-24-8-10-26-57(55)60)50-38-34-44(35-39-50)61-42-47-17-5-7-23-53(47)56-25-9-11-27-58(56)61/h1-42H
InChIKeyORUQRJCPNGVATQ-UHFFFAOYSA-N
MW839.05 g/mol
LogP17.87
Rot. Bonds7

About N,N-bis(4-phenanthren-9-ylphenyl)-3-(9-phenylcarbazol-4-yl)aniline

N,N-bis(4-phenanthren-9-ylphenyl)-3-(9-phenylcarbazol-4-yl)aniline (PubChem CID 167195296) has the molecular formula C64H42N2 and a molecular weight of 839.05 g/mol. Its IUPAC name is N,N-bis(4-phenanthren-9-ylphenyl)-3-(9-phenylcarbazol-4-yl)aniline.

Molecular Properties

Compound NameN,N-bis(4-phenanthren-9-ylphenyl)-3-(9-phenylcarbazol-4-yl)aniline
PubChem CID167195296
Molecular FormulaC64H42N2
Molecular Weight839.05 g/mol
Exact Mass838.33
IUPAC NameN,N-bis(4-phenanthren-9-ylphenyl)-3-(9-phenylcarbazol-4-yl)aniline
SMILESc1ccc(-n2c3ccccc3c3c(-c4cccc(N(c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c4)cccc32)cc1
InChIInChI=1S/C64H42N2/c1-2-19-48(20-3-1)66-62-30-13-12-28-59(62)64-54(29-15-31-63(64)66)45-18-14-21-51(40-45)65(49-36-32-43(33-37-49)60-41-46-16-4-6-22-52(46)55-24-8-10-26-57(55)60)50-38-34-44(35-39-50)61-42-47-17-5-7-23-53(47)56-25-9-11-27-58(56)61/h1-42H
InChIKeyORUQRJCPNGVATQ-UHFFFAOYSA-N
XLogP17.87
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.05
LogP ≤ 517.87
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-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-[3-(9-phenylcarbazol-4-yl)phenyl]aniline
CID 166660024
N-(4-phenanthren-9-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)-N-(4-phenylphenyl)aniline
CID 166659742
3-(9-phenylcarbazol-4-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 166660074
N-(4-carbazol-9-ylphenyl)-3-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 146580585
1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[3-(9-phenylcarbazol-4-yl)phenyl]benzene-1,3-diamine
CID 177275916
N-(4-phenanthren-9-ylphenyl)-N-phenyl-3-(11-phenylbenzo[a]carbazol-6-yl)aniline
CID 166659716
N,N-bis(4-phenanthren-9-ylphenyl)-3-(11-phenylbenzo[a]carbazol-6-yl)aniline
CID 166660342
3-phenyl-N-[3-[3-(9-phenylcarbazol-4-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 166660552
3-[3-(9-phenylcarbazol-4-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 166660208
3-[3-(9-phenylcarbazol-4-yl)phenyl]-N,N-bis[4-(4-phenylphenyl)phenyl]aniline
CID 167196004
N-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)phenanthren-2-amine
CID 166660445
N-(4-naphthalen-2-ylphenyl)-3-(9-phenylcarbazol-4-yl)-N-(4-phenylphenyl)aniline
CID 167195790

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-phenanthren-9-ylphenyl)-3-(9-phenylcarbazol-4-yl)aniline?
The IUPAC name of N,N-bis(4-phenanthren-9-ylphenyl)-3-(9-phenylcarbazol-4-yl)aniline (CID 167195296) is N,N-bis(4-phenanthren-9-ylphenyl)-3-(9-phenylcarbazol-4-yl)aniline.
What is the SMILES notation for N,N-bis(4-phenanthren-9-ylphenyl)-3-(9-phenylcarbazol-4-yl)aniline?
The canonical SMILES for N,N-bis(4-phenanthren-9-ylphenyl)-3-(9-phenylcarbazol-4-yl)aniline is c1ccc(-n2c3ccccc3c3c(-c4cccc(N(c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c4)cccc32)cc1.
What is the InChIKey of N,N-bis(4-phenanthren-9-ylphenyl)-3-(9-phenylcarbazol-4-yl)aniline?
The InChIKey is ORUQRJCPNGVATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N2/c1-2-19-48(20-3-1)66-62-30-13-12-28-59(62)64-54(29-15-31-63(64)66)45-18-14-21-51(40-45)65(49-36-32-43(33-37-49)60-41-46-16-4-6-22-52(46)55-24-8-10-26-57(55)60)50-38-34-44(35-39-50)61-42-47-17-5-7-23-53(47)56-25-9-11-27-58(56)61/h1-42H.
What are the key properties of N,N-bis(4-phenanthren-9-ylphenyl)-3-(9-phenylcarbazol-4-yl)aniline?
N,N-bis(4-phenanthren-9-ylphenyl)-3-(9-phenylcarbazol-4-yl)aniline has a molecular weight of 839.05 g/mol, XLogP of 17.87, 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-(9-phenylcarbazol-4-yl)aniline is sourced from PubChem (CID 167195296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).