N-[4-(15,15-dimethyl-10-phenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)phenyl]-N-phenyl-4-pyridin-3-ylaniline

C46H34N2 — CID 121419360

IUPACN-[4-(15,15-dimethyl-10-phenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)phenyl]-N-phenyl-4-pyridin-3-ylaniline
SMILESCC1(C)c2cc(-c3ccccc3)cc3ccc4cc(-c5ccc(N(c6ccccc6)c6ccc(-c7cccnc7)cc6)cc5)cc1c4c23
InChIInChI=1S/C46H34N2/c1-46(2)42-28-37(31-10-5-3-6-11-31)26-34-15-16-35-27-38(29-43(46)45(35)44(34)42)33-19-23-41(24-20-33)48(39-13-7-4-8-14-39)40-21-17-32(18-22-40)36-12-9-25-47-30-36/h3-30H,1-2H3
InChIKeyGSJCZHKAASILAU-UHFFFAOYSA-N
MW614.79 g/mol
LogP12.50
Rot. Bonds6

About N-[4-(15,15-dimethyl-10-phenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)phenyl]-N-phenyl-4-pyridin-3-ylaniline

N-[4-(15,15-dimethyl-10-phenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)phenyl]-N-phenyl-4-pyridin-3-ylaniline (PubChem CID 121419360) has the molecular formula C46H34N2 and a molecular weight of 614.79 g/mol. Its IUPAC name is N-[4-(15,15-dimethyl-10-phenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)phenyl]-N-phenyl-4-pyridin-3-ylaniline.

Molecular Properties

Compound NameN-[4-(15,15-dimethyl-10-phenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)phenyl]-N-phenyl-4-pyridin-3-ylaniline
PubChem CID121419360
Molecular FormulaC46H34N2
Molecular Weight614.79 g/mol
Exact Mass614.27
IUPAC NameN-[4-(15,15-dimethyl-10-phenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)phenyl]-N-phenyl-4-pyridin-3-ylaniline
SMILESCC1(C)c2cc(-c3ccccc3)cc3ccc4cc(-c5ccc(N(c6ccccc6)c6ccc(-c7cccnc7)cc6)cc5)cc1c4c23
InChIInChI=1S/C46H34N2/c1-46(2)42-28-37(31-10-5-3-6-11-31)26-34-15-16-35-27-38(29-43(46)45(35)44(34)42)33-19-23-41(24-20-33)48(39-13-7-4-8-14-39)40-21-17-32(18-22-40)36-12-9-25-47-30-36/h3-30H,1-2H3
InChIKeyGSJCZHKAASILAU-UHFFFAOYSA-N
XLogP12.50
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 512.50
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-(15,15-dimethyl-10-phenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)phenyl]-N-(4-pyridin-3-ylphenyl)naphthalen-2-amine
CID 121419359
4-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-(4-pyridin-3-ylphenyl)aniline
CID 134393257
15,15-dimethyl-N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-amine;15,15-dimethyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-amine
CID 159717494
4-(N-[4-(15,15-dimethyl-10-phenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)phenyl]anilino)benzonitrile;4-[[7-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)dibenzothiophen-3-yl]-naphthalen-2-ylamino]benzonitrile;N-[7-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)dibenzothiophen-3-yl]-N-phenylpyridin-2-amine;7-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-N-phenyl-N-(4-pyridin-3-ylphenyl)dibenzothiophen-3-amine
CID 164948847
3-(3,5-diphenylphenyl)-15,15-dimethyl-10-(10-phenylanthracen-9-yl)tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 123825194
4-(N-[4-[10-(4-fluorophenyl)-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]phenyl]anilino)benzonitrile
CID 90307949
4-(15,15-dimethyl-10-naphthalen-2-yl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)-2,3-dimethyl-N-phenyl-N-(4-phenylphenyl)aniline;4-(15,15-dimethyl-10-naphthalen-2-yl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)-N-(3,5-dipyridin-3-ylphenyl)-N-naphthalen-1-ylnaphthalen-1-amine;N-[4-[15,15-dimethyl-10-(4-quinolin-8-ylphenyl)-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]phenyl]-N-phenylpyridin-3-amine
CID 165035991
3,3,24,24-tetramethyl-N-phenyl-29-(3-pyridin-3-ylphenyl)-N-(4-pyridin-3-ylphenyl)-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4(9),5,7,11,13,15,17(25),18,20,22,26-tridecaen-6-amine
CID 130381667
N-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-9,9-dimethyl-N,7-diphenylfluoren-2-amine
CID 118500262
9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-phenyl-7-(4-phenylphenyl)fluoren-2-amine
CID 118428411
6-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-(4-phenylphenyl)naphthalen-2-amine
CID 121419327
6,6,14,14-tetramethyl-N,N-diphenyl-9-pyren-2-yltetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-3-amine
CID 146699452

Frequently Asked Questions

What is the IUPAC name of N-[4-(15,15-dimethyl-10-phenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)phenyl]-N-phenyl-4-pyridin-3-ylaniline?
The IUPAC name of N-[4-(15,15-dimethyl-10-phenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)phenyl]-N-phenyl-4-pyridin-3-ylaniline (CID 121419360) is N-[4-(15,15-dimethyl-10-phenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)phenyl]-N-phenyl-4-pyridin-3-ylaniline.
What is the SMILES notation for N-[4-(15,15-dimethyl-10-phenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)phenyl]-N-phenyl-4-pyridin-3-ylaniline?
The canonical SMILES for N-[4-(15,15-dimethyl-10-phenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)phenyl]-N-phenyl-4-pyridin-3-ylaniline is CC1(C)c2cc(-c3ccccc3)cc3ccc4cc(-c5ccc(N(c6ccccc6)c6ccc(-c7cccnc7)cc6)cc5)cc1c4c23.
What is the InChIKey of N-[4-(15,15-dimethyl-10-phenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)phenyl]-N-phenyl-4-pyridin-3-ylaniline?
The InChIKey is GSJCZHKAASILAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2/c1-46(2)42-28-37(31-10-5-3-6-11-31)26-34-15-16-35-27-38(29-43(46)45(35)44(34)42)33-19-23-41(24-20-33)48(39-13-7-4-8-14-39)40-21-17-32(18-22-40)36-12-9-25-47-30-36/h3-30H,1-2H3.
What are the key properties of N-[4-(15,15-dimethyl-10-phenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)phenyl]-N-phenyl-4-pyridin-3-ylaniline?
N-[4-(15,15-dimethyl-10-phenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)phenyl]-N-phenyl-4-pyridin-3-ylaniline has a molecular weight of 614.79 g/mol, XLogP of 12.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(15,15-dimethyl-10-phenyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl)phenyl]-N-phenyl-4-pyridin-3-ylaniline is sourced from PubChem (CID 121419360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).