N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-2-phenylaniline;prop-1-ene

C67H49N — CID 145242715

IUPACN,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-2-phenylaniline;prop-1-ene
SMILESC=CC.c1ccc(-c2ccccc2N(c2ccc(-c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)cc2)c2ccc(-c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)cc2)cc1
InChIInChI=1S/C64H43N.C3H6/c1-2-10-50(11-3-1)63-16-8-9-17-64(63)65(57-36-30-46(31-37-57)44-18-22-48(23-19-44)53-34-40-61-55(42-53)28-26-51-12-4-6-14-59(51)61)58-38-32-47(33-39-58)45-20-24-49(25-21-45)54-35-41-62-56(43-54)29-27-52-13-5-7-15-60(52)62;1-3-2/h1-43H;3H,1H2,2H3
InChIKeyDSJAPYOHLOMVIT-UHFFFAOYSA-N
MW868.14 g/mol
LogP19.30
Rot. Bonds8

About N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-2-phenylaniline;prop-1-ene

N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-2-phenylaniline;prop-1-ene (PubChem CID 145242715) has the molecular formula C67H49N and a molecular weight of 868.14 g/mol. Its IUPAC name is N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-2-phenylaniline;prop-1-ene.

Molecular Properties

Compound NameN,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-2-phenylaniline;prop-1-ene
PubChem CID145242715
Molecular FormulaC67H49N
Molecular Weight868.14 g/mol
Exact Mass867.39
IUPAC NameN,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-2-phenylaniline;prop-1-ene
SMILESC=CC.c1ccc(-c2ccccc2N(c2ccc(-c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)cc2)c2ccc(-c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)cc2)cc1
InChIInChI=1S/C64H43N.C3H6/c1-2-10-50(11-3-1)63-16-8-9-17-64(63)65(57-36-30-46(31-37-57)44-18-22-48(23-19-44)53-34-40-61-55(42-53)28-26-51-12-4-6-14-59(51)61)58-38-32-47(33-39-58)45-20-24-49(25-21-45)54-35-41-62-56(43-54)29-27-52-13-5-7-15-60(52)62;1-3-2/h1-43H;3H,1H2,2H3
InChIKeyDSJAPYOHLOMVIT-UHFFFAOYSA-N
XLogP19.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.14
LogP ≤ 519.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-benzo[g]phenanthren-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
CID 167183106
N-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine
CID 170136320
N-(4-chrysen-2-ylphenyl)-2-naphthalen-1-yl-N-(4-phenylphenyl)aniline
CID 170136262
2-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N,N-bis(4-phenylphenyl)aniline
CID 177100332
N-[4-(3-chrysen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170142122
2-(4-chrysen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline
CID 170675794
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine
CID 170136192
N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline
CID 170141173
N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170141965
2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline
CID 170141194
5-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)-N,2-diphenylaniline
CID 167235212
N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)phenanthren-2-amine;N-phenanthren-2-yl-N-(4-phenanthren-2-ylphenyl)triphenylen-2-amine;N-(4-phenanthren-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-2-amine;N-(4-phenanthren-2-ylphenyl)-N-(3-phenylphenyl)phenanthren-2-amine;N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)phenanthren-2-amine;N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine
CID 163563772

Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-2-phenylaniline;prop-1-ene?
The IUPAC name of N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-2-phenylaniline;prop-1-ene (CID 145242715) is N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-2-phenylaniline;prop-1-ene.
What is the SMILES notation for N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-2-phenylaniline;prop-1-ene?
The canonical SMILES for N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-2-phenylaniline;prop-1-ene is C=CC.c1ccc(-c2ccccc2N(c2ccc(-c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)cc2)c2ccc(-c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)cc2)cc1.
What is the InChIKey of N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-2-phenylaniline;prop-1-ene?
The InChIKey is DSJAPYOHLOMVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H43N.C3H6/c1-2-10-50(11-3-1)63-16-8-9-17-64(63)65(57-36-30-46(31-37-57)44-18-22-48(23-19-44)53-34-40-61-55(42-53)28-26-51-12-4-6-14-59(51)61)58-38-32-47(33-39-58)45-20-24-49(25-21-45)54-35-41-62-56(43-54)29-27-52-13-5-7-15-60(52)62;1-3-2/h1-43H;3H,1H2,2H3.
What are the key properties of N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-2-phenylaniline;prop-1-ene?
N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-2-phenylaniline;prop-1-ene has a molecular weight of 868.14 g/mol, XLogP of 19.30, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-2-phenylaniline;prop-1-ene is sourced from PubChem (CID 145242715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).