4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-(4-naphthalen-2-ylphenyl)aniline

C55H40N2 — CID 154980803

IUPAC4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-(4-naphthalen-2-ylphenyl)aniline
SMILESC=C/C=C\C=C(/C)N(c1ccc(-c2cccc(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)c2)cc1)c1ccc(-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C55H40N2/c1-3-4-5-13-38(2)56(50-30-26-41(27-31-50)48-23-22-39-14-6-7-15-42(39)32-48)49-28-24-40(25-29-49)43-20-12-21-51(33-43)57-54-36-46-18-10-8-16-44(46)34-52(54)53-35-45-17-9-11-19-47(45)37-55(53)57/h3-37H,1H2,2H3/b5-4-,38-13+
InChIKeyFVHCFUXHDFSIAH-FFJVFQCNSA-N
MW728.94 g/mol
LogP15.36
Rot. Bonds8

About 4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-(4-naphthalen-2-ylphenyl)aniline

4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-(4-naphthalen-2-ylphenyl)aniline (PubChem CID 154980803) has the molecular formula C55H40N2 and a molecular weight of 728.94 g/mol. Its IUPAC name is 4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-(4-naphthalen-2-ylphenyl)aniline.

Molecular Properties

Compound Name4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-(4-naphthalen-2-ylphenyl)aniline
PubChem CID154980803
Molecular FormulaC55H40N2
Molecular Weight728.94 g/mol
Exact Mass728.32
IUPAC Name4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-(4-naphthalen-2-ylphenyl)aniline
SMILESC=C/C=C\C=C(/C)N(c1ccc(-c2cccc(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)c2)cc1)c1ccc(-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C55H40N2/c1-3-4-5-13-38(2)56(50-30-26-41(27-31-50)48-23-22-39-14-6-7-15-42(39)32-48)49-28-24-40(25-29-49)43-20-12-21-51(33-43)57-54-36-46-18-10-8-16-44(46)34-52(54)53-35-45-17-9-11-19-47(45)37-55(53)57/h3-37H,1H2,2H3/b5-4-,38-13+
InChIKeyFVHCFUXHDFSIAH-FFJVFQCNSA-N
XLogP15.36
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.94
LogP ≤ 515.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-(4-naphthalen-2-ylphenyl)aniline with MolForge

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Related Compounds

N-methyl-N-phenyl-4-[5-(3-phenylphenyl)benzo[b]carbazol-2-yl]aniline
CID 126631328
N-[4-(3-carbazol-9-ylphenyl)phenyl]-3-naphthalen-2-yl-N-[4-(4-naphthalen-2-ylphenyl)phenyl]aniline
CID 146578844
4-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)aniline
CID 126683170
4-(3-carbazol-9-ylphenyl)-N-(4-carbazol-9-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 146578444
N-methyl-4-[4-(5-naphthalen-2-ylbenzo[b]carbazol-2-yl)phenyl]-N-phenylaniline
CID 126632612
4-[4-(3-carbazol-9-ylphenyl)phenyl]-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-phenylaniline
CID 166566213
4-[3-[3-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrido[3,2-b]indol-2-yl]carbazol-9-yl]phenyl]-N,N-diphenylaniline
CID 154932509
11-(3-naphthalen-2-ylphenyl)-5-phenylindolo[3,2-b]carbazole
CID 167157338
4-(3-carbazol-9-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 146578387
N-[4-(7-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine
CID 174258406
N-(4-naphthalen-2-ylphenyl)-N-phenyl-3-(5-phenylbenzo[b]carbazol-1-yl)aniline
CID 167196209
N-(3-carbazol-9-ylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-3-phenylaniline
CID 166566208

Frequently Asked Questions

What is the IUPAC name of 4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-(4-naphthalen-2-ylphenyl)aniline?
The IUPAC name of 4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-(4-naphthalen-2-ylphenyl)aniline (CID 154980803) is 4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-(4-naphthalen-2-ylphenyl)aniline.
What is the SMILES notation for 4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-(4-naphthalen-2-ylphenyl)aniline?
The canonical SMILES for 4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-(4-naphthalen-2-ylphenyl)aniline is C=C/C=C\C=C(/C)N(c1ccc(-c2cccc(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)c2)cc1)c1ccc(-c2ccc3ccccc3c2)cc1.
What is the InChIKey of 4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-(4-naphthalen-2-ylphenyl)aniline?
The InChIKey is FVHCFUXHDFSIAH-FFJVFQCNSA-N. The full InChI is InChI=1S/C55H40N2/c1-3-4-5-13-38(2)56(50-30-26-41(27-31-50)48-23-22-39-14-6-7-15-42(39)32-48)49-28-24-40(25-29-49)43-20-12-21-51(33-43)57-54-36-46-18-10-8-16-44(46)34-52(54)53-35-45-17-9-11-19-47(45)37-55(53)57/h3-37H,1H2,2H3/b5-4-,38-13+.
What are the key properties of 4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-(4-naphthalen-2-ylphenyl)aniline?
4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-(4-naphthalen-2-ylphenyl)aniline has a molecular weight of 728.94 g/mol, XLogP of 15.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)phenyl]-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-(4-naphthalen-2-ylphenyl)aniline is sourced from PubChem (CID 154980803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).