6-[3-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl]naphthalen-1-yl]but-2-en-2-yl]-N,N-diphenylpyridin-3-amine

C51H36FN3 — CID 123513328

IUPAC6-[3-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl]naphthalen-1-yl]but-2-en-2-yl]-N,N-diphenylpyridin-3-amine
SMILESCC(=C(C)c1ccc(-c2cc3ccc4cccc5c4c3c(c2)n5-c2ccc(F)cc2)c2ccccc12)c1ccc(N(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C51H36FN3/c1-33(34(2)47-29-26-42(32-53-47)54(39-13-5-3-6-14-39)40-15-7-4-8-16-40)43-27-28-44(46-18-10-9-17-45(43)46)37-30-36-21-20-35-12-11-19-48-50(35)51(36)49(31-37)55(48)41-24-22-38(52)23-25-41/h3-32H,1-2H3
InChIKeyJZOHLUDWNWNIAE-UHFFFAOYSA-N
MW709.87 g/mol
LogP14.15
Rot. Bonds7

About 6-[3-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl]naphthalen-1-yl]but-2-en-2-yl]-N,N-diphenylpyridin-3-amine

6-[3-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl]naphthalen-1-yl]but-2-en-2-yl]-N,N-diphenylpyridin-3-amine (PubChem CID 123513328) has the molecular formula C51H36FN3 and a molecular weight of 709.87 g/mol. Its IUPAC name is 6-[3-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl]naphthalen-1-yl]but-2-en-2-yl]-N,N-diphenylpyridin-3-amine.

Molecular Properties

Compound Name6-[3-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl]naphthalen-1-yl]but-2-en-2-yl]-N,N-diphenylpyridin-3-amine
PubChem CID123513328
Molecular FormulaC51H36FN3
Molecular Weight709.87 g/mol
Exact Mass709.29
IUPAC Name6-[3-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl]naphthalen-1-yl]but-2-en-2-yl]-N,N-diphenylpyridin-3-amine
SMILESCC(=C(C)c1ccc(-c2cc3ccc4cccc5c4c3c(c2)n5-c2ccc(F)cc2)c2ccccc12)c1ccc(N(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C51H36FN3/c1-33(34(2)47-29-26-42(32-53-47)54(39-13-5-3-6-14-39)40-15-7-4-8-16-40)43-27-28-44(46-18-10-9-17-45(43)46)37-30-36-21-20-35-12-11-19-48-50(35)51(36)49(31-37)55(48)41-24-22-38(52)23-25-41/h3-32H,1-2H3
InChIKeyJZOHLUDWNWNIAE-UHFFFAOYSA-N
XLogP14.15
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.87
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[3-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl]naphthalen-1-yl]but-2-en-2-yl]-N,N-diphenylpyridin-3-amine with MolForge

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Related Compounds

4-N-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl]phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 90148410
N-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 90148393
N,15-diphenyl-N-[4-[5-(N-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)anilino)naphthalen-1-yl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-amine
CID 90249615
15-(3,5-diphenylphenyl)-N,N-diphenyl-10-[4-(N-phenylanilino)naphthalen-1-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-amine
CID 90125587
N-(4-carbazol-9-ylphenyl)-4-(4-fluorophenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]aniline
CID 146580364
N-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 90148448
4-(6-carbazol-9-yl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaen-16-yl)-N,N-diphenylaniline
CID 87411980
4-(6-carbazol-9-yl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-diphenylaniline
CID 88555045
N-[4-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 90128481
N,N-diphenyl-7-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenanthren-2-amine
CID 87411950
N-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 90128459
N-(4-fluorophenyl)-N-[4-[4-(N-naphthalen-2-yl-4-phenylanilino)naphthalen-1-yl]phenyl]-9-phenylcarbazol-3-amine
CID 59181411

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl]naphthalen-1-yl]but-2-en-2-yl]-N,N-diphenylpyridin-3-amine?
The IUPAC name of 6-[3-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl]naphthalen-1-yl]but-2-en-2-yl]-N,N-diphenylpyridin-3-amine (CID 123513328) is 6-[3-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl]naphthalen-1-yl]but-2-en-2-yl]-N,N-diphenylpyridin-3-amine.
What is the SMILES notation for 6-[3-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl]naphthalen-1-yl]but-2-en-2-yl]-N,N-diphenylpyridin-3-amine?
The canonical SMILES for 6-[3-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl]naphthalen-1-yl]but-2-en-2-yl]-N,N-diphenylpyridin-3-amine is CC(=C(C)c1ccc(-c2cc3ccc4cccc5c4c3c(c2)n5-c2ccc(F)cc2)c2ccccc12)c1ccc(N(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 6-[3-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl]naphthalen-1-yl]but-2-en-2-yl]-N,N-diphenylpyridin-3-amine?
The InChIKey is JZOHLUDWNWNIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36FN3/c1-33(34(2)47-29-26-42(32-53-47)54(39-13-5-3-6-14-39)40-15-7-4-8-16-40)43-27-28-44(46-18-10-9-17-45(43)46)37-30-36-21-20-35-12-11-19-48-50(35)51(36)49(31-37)55(48)41-24-22-38(52)23-25-41/h3-32H,1-2H3.
What are the key properties of 6-[3-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl]naphthalen-1-yl]but-2-en-2-yl]-N,N-diphenylpyridin-3-amine?
6-[3-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl]naphthalen-1-yl]but-2-en-2-yl]-N,N-diphenylpyridin-3-amine has a molecular weight of 709.87 g/mol, XLogP of 14.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[15-(4-fluorophenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl]naphthalen-1-yl]but-2-en-2-yl]-N,N-diphenylpyridin-3-amine is sourced from PubChem (CID 123513328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).