N-[4-[2-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,8,10,12,14,16,18,20,22,25,27-tridecaenyl)phenyl]phenyl]-N,4-diphenylaniline

C58H39N — CID 167413130

IUPACN-[4-[2-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,8,10,12,14,16,18,20,22,25,27-tridecaenyl)phenyl]phenyl]-N,4-diphenylaniline
SMILESC1=CC2C=Cc3cccc4c3C2C(=C1)c1cccc2cc(-c3ccccc3-c3ccc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)cc3)c3cccc-4c3c12
InChIInChI=1S/C58H39N/c1-3-13-38(14-4-1)39-29-33-45(34-30-39)59(44-18-5-2-6-19-44)46-35-31-40(32-36-46)47-20-7-8-21-48(47)54-37-43-17-11-24-50-49-22-9-15-41-27-28-42-16-10-23-51(56(42)55(41)49)52-25-12-26-53(54)58(52)57(43)50/h1-37,41,55H
InChIKeyVUMYLIQNEDFWJN-UHFFFAOYSA-N
MW749.96 g/mol
LogP15.82
Rot. Bonds6

About N-[4-[2-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,8,10,12,14,16,18,20,22,25,27-tridecaenyl)phenyl]phenyl]-N,4-diphenylaniline

N-[4-[2-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,8,10,12,14,16,18,20,22,25,27-tridecaenyl)phenyl]phenyl]-N,4-diphenylaniline (PubChem CID 167413130) has the molecular formula C58H39N and a molecular weight of 749.96 g/mol. Its IUPAC name is N-[4-[2-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,8,10,12,14,16,18,20,22,25,27-tridecaenyl)phenyl]phenyl]-N,4-diphenylaniline.

Molecular Properties

Compound NameN-[4-[2-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,8,10,12,14,16,18,20,22,25,27-tridecaenyl)phenyl]phenyl]-N,4-diphenylaniline
PubChem CID167413130
Molecular FormulaC58H39N
Molecular Weight749.96 g/mol
Exact Mass749.31
IUPAC NameN-[4-[2-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,8,10,12,14,16,18,20,22,25,27-tridecaenyl)phenyl]phenyl]-N,4-diphenylaniline
SMILESC1=CC2C=Cc3cccc4c3C2C(=C1)c1cccc2cc(-c3ccccc3-c3ccc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)cc3)c3cccc-4c3c12
InChIInChI=1S/C58H39N/c1-3-13-38(14-4-1)39-29-33-45(34-30-39)59(44-18-5-2-6-19-44)46-35-31-40(32-36-46)47-20-7-8-21-48(47)54-37-43-17-11-24-50-49-22-9-15-41-27-28-42-16-10-23-51(56(42)55(41)49)52-25-12-26-53(54)58(52)57(43)50/h1-37,41,55H
InChIKeyVUMYLIQNEDFWJN-UHFFFAOYSA-N
XLogP15.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.96
LogP ≤ 515.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[4-[2-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,8,10,12,14,16,18,20,22,25,27-tridecaenyl)phenyl]phenyl]-N,4-diphenylaniline with MolForge

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Related Compounds

3-naphthalen-1-yl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline
CID 172501995
4-[4-[4-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]-N,N-diphenylaniline;N-[4-[4-[4-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]aniline
CID 159367730
4-(3-naphthalen-1-yl-4-phenylphenyl)-N,N-diphenylaniline
CID 164831564
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[2-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 172501733
N-[4-[6-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]cyclohexa-2,4-dien-1-yl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[2-[3-[2-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-(4-naphthalen-1-ylphenyl)-4-[2-[4-(N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]-N-phenylaniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[2-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline
CID 158773609
ethane;N-(4-naphthalen-1-ylphenyl)-N,4-diphenylaniline
CID 143813904
N-[4-(3,5-diphenylphenyl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 130353837
1,4-diphenylbenzene;N-(4-naphthalen-1-ylphenyl)-4-[4-(N-(4-naphthalen-1-ylphenyl)anilino)phenyl]-N-phenylaniline;N-phenyl-N-[4-[4-(N-pyren-2-ylanilino)phenyl]phenyl]pyren-2-amine
CID 161293442
N,N-diphenyl-4-[4-[11-[4-[4-(N-phenylanilino)phenyl]phenyl]chrysen-5-yl]phenyl]aniline
CID 59987791
4-phenyl-N-(4-phenylphenyl)-N-[4-[3-(2-phenylphenyl)naphthalen-2-yl]phenyl]aniline
CID 139352789
N-(4-naphthalen-1-ylphenyl)-3,4-di(phenanthren-9-yl)-N-(4-phenylphenyl)aniline
CID 170054592
3-(10-phenylphenanthren-9-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 134453682

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,8,10,12,14,16,18,20,22,25,27-tridecaenyl)phenyl]phenyl]-N,4-diphenylaniline?
The IUPAC name of N-[4-[2-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,8,10,12,14,16,18,20,22,25,27-tridecaenyl)phenyl]phenyl]-N,4-diphenylaniline (CID 167413130) is N-[4-[2-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,8,10,12,14,16,18,20,22,25,27-tridecaenyl)phenyl]phenyl]-N,4-diphenylaniline.
What is the SMILES notation for N-[4-[2-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,8,10,12,14,16,18,20,22,25,27-tridecaenyl)phenyl]phenyl]-N,4-diphenylaniline?
The canonical SMILES for N-[4-[2-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,8,10,12,14,16,18,20,22,25,27-tridecaenyl)phenyl]phenyl]-N,4-diphenylaniline is C1=CC2C=Cc3cccc4c3C2C(=C1)c1cccc2cc(-c3ccccc3-c3ccc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)cc3)c3cccc-4c3c12.
What is the InChIKey of N-[4-[2-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,8,10,12,14,16,18,20,22,25,27-tridecaenyl)phenyl]phenyl]-N,4-diphenylaniline?
The InChIKey is VUMYLIQNEDFWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N/c1-3-13-38(14-4-1)39-29-33-45(34-30-39)59(44-18-5-2-6-19-44)46-35-31-40(32-36-46)47-20-7-8-21-48(47)54-37-43-17-11-24-50-49-22-9-15-41-27-28-42-16-10-23-51(56(42)55(41)49)52-25-12-26-53(54)58(52)57(43)50/h1-37,41,55H.
What are the key properties of N-[4-[2-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,8,10,12,14,16,18,20,22,25,27-tridecaenyl)phenyl]phenyl]-N,4-diphenylaniline?
N-[4-[2-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,8,10,12,14,16,18,20,22,25,27-tridecaenyl)phenyl]phenyl]-N,4-diphenylaniline has a molecular weight of 749.96 g/mol, XLogP of 15.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,8,10,12,14,16,18,20,22,25,27-tridecaenyl)phenyl]phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 167413130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).