N-[4-[4-[[3-[(1Z)-buta-1,3-dienyl]-4-methylnaphthalen-1-yl]-[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]phenyl]phenyl]-N-phenyltricyclo[9.4.0.02,7]pentadeca-1,3,5,7,10,12,14-heptaen-8-amine

C55H46N2 — CID 166990122

IUPACN-[4-[4-[[3-[(1Z)-buta-1,3-dienyl]-4-methylnaphthalen-1-yl]-[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]phenyl]phenyl]-N-phenyltricyclo[9.4.0.02,7]pentadeca-1,3,5,7,10,12,14-heptaen-8-amine
SMILESC=C/C=C\C=C(/C)N(c1ccc(-c2ccc(N(C3=c4ccccc4=c4ccccc4=CC3)c3ccccc3)cc2)cc1)c1cc(/C=C\C=C)c(C)c2ccccc12
InChIInChI=1S/C55H46N2/c1-5-7-10-19-40(3)56(55-39-45(20-8-6-2)41(4)49-24-15-17-27-52(49)55)47-34-29-42(30-35-47)43-31-36-48(37-32-43)57(46-22-11-9-12-23-46)54-38-33-44-21-13-14-25-50(44)51-26-16-18-28-53(51)54/h5-37,39H,1-2,38H2,3-4H3/b10-7-,20-8-,40-19+
InChIKeyDYBFJAMFYCVRNL-GXFGOOJPSA-N
MW734.99 g/mol
LogP13.22
Rot. Bonds11

About N-[4-[4-[[3-[(1Z)-buta-1,3-dienyl]-4-methylnaphthalen-1-yl]-[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]phenyl]phenyl]-N-phenyltricyclo[9.4.0.02,7]pentadeca-1,3,5,7,10,12,14-heptaen-8-amine

N-[4-[4-[[3-[(1Z)-buta-1,3-dienyl]-4-methylnaphthalen-1-yl]-[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]phenyl]phenyl]-N-phenyltricyclo[9.4.0.02,7]pentadeca-1,3,5,7,10,12,14-heptaen-8-amine (PubChem CID 166990122) has the molecular formula C55H46N2 and a molecular weight of 734.99 g/mol. Its IUPAC name is N-[4-[4-[[3-[(1Z)-buta-1,3-dienyl]-4-methylnaphthalen-1-yl]-[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]phenyl]phenyl]-N-phenyltricyclo[9.4.0.02,7]pentadeca-1,3,5,7,10,12,14-heptaen-8-amine.

Molecular Properties

Compound NameN-[4-[4-[[3-[(1Z)-buta-1,3-dienyl]-4-methylnaphthalen-1-yl]-[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]phenyl]phenyl]-N-phenyltricyclo[9.4.0.02,7]pentadeca-1,3,5,7,10,12,14-heptaen-8-amine
PubChem CID166990122
Molecular FormulaC55H46N2
Molecular Weight734.99 g/mol
Exact Mass734.37
IUPAC NameN-[4-[4-[[3-[(1Z)-buta-1,3-dienyl]-4-methylnaphthalen-1-yl]-[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]phenyl]phenyl]-N-phenyltricyclo[9.4.0.02,7]pentadeca-1,3,5,7,10,12,14-heptaen-8-amine
SMILESC=C/C=C\C=C(/C)N(c1ccc(-c2ccc(N(C3=c4ccccc4=c4ccccc4=CC3)c3ccccc3)cc2)cc1)c1cc(/C=C\C=C)c(C)c2ccccc12
InChIInChI=1S/C55H46N2/c1-5-7-10-19-40(3)56(55-39-45(20-8-6-2)41(4)49-24-15-17-27-52(49)55)47-34-29-42(30-35-47)43-31-36-48(37-32-43)57(46-22-11-9-12-23-46)54-38-33-44-21-13-14-25-50(44)51-26-16-18-28-53(51)54/h5-37,39H,1-2,38H2,3-4H3/b10-7-,20-8-,40-19+
InChIKeyDYBFJAMFYCVRNL-GXFGOOJPSA-N
XLogP13.22
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.99
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-[4-[[3-[(1Z)-buta-1,3-dienyl]-4-methylnaphthalen-1-yl]-[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]phenyl]phenyl]-N-phenyltricyclo[9.4.0.02,7]pentadeca-1,3,5,7,10,12,14-heptaen-8-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,4-diphenylaniline
CID 88961504
N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methyl-N-[4-(4-methylphenyl)phenyl]aniline
CID 89229629
3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N,1-N,3-N-triphenylphenanthrene-1,3-diamine
CID 166867609
N-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-phenyl-4-triphenylen-2-ylaniline
CID 144920579
N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline
CID 166937509
5-[7-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5,6,8-triphenylnaphthalen-2-yl]-N-phenyl-N-(4-phenylphenyl)naphthalen-1-amine
CID 167172367
N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N-iodoaniline
CID 170206355
1-N,1-N-diphenyl-4-N-[(2E,4E)-5-(N-[4-(N-phenylanilino)phenyl]anilino)hepta-2,4,6-trien-2-yl]-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 130205076
3-[(1Z)-buta-1,3-dienyl]-N-[4-[(E)-2-[4-[(E)-3-[4-[[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[(1E)-1-phenylbuta-1,3-dienyl]amino]phenyl]prop-2-enyl]naphthalen-1-yl]ethenyl]phenyl]-N-phenylaniline;ethane
CID 143613377
N-[4-[2-[4-(N-[3-[(1Z)-buta-1,3-dienyl]phenyl]-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 134321199
N-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]-N-[4-[3-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline
CID 138467856
1-N-(2-bromophenyl)-3-N-(2H-chromen-4-yl)-3-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-N-phenylbenzene-1,3-diamine
CID 155392996

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[3-[(1Z)-buta-1,3-dienyl]-4-methylnaphthalen-1-yl]-[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]phenyl]phenyl]-N-phenyltricyclo[9.4.0.02,7]pentadeca-1,3,5,7,10,12,14-heptaen-8-amine?
The IUPAC name of N-[4-[4-[[3-[(1Z)-buta-1,3-dienyl]-4-methylnaphthalen-1-yl]-[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]phenyl]phenyl]-N-phenyltricyclo[9.4.0.02,7]pentadeca-1,3,5,7,10,12,14-heptaen-8-amine (CID 166990122) is N-[4-[4-[[3-[(1Z)-buta-1,3-dienyl]-4-methylnaphthalen-1-yl]-[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]phenyl]phenyl]-N-phenyltricyclo[9.4.0.02,7]pentadeca-1,3,5,7,10,12,14-heptaen-8-amine.
What is the SMILES notation for N-[4-[4-[[3-[(1Z)-buta-1,3-dienyl]-4-methylnaphthalen-1-yl]-[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]phenyl]phenyl]-N-phenyltricyclo[9.4.0.02,7]pentadeca-1,3,5,7,10,12,14-heptaen-8-amine?
The canonical SMILES for N-[4-[4-[[3-[(1Z)-buta-1,3-dienyl]-4-methylnaphthalen-1-yl]-[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]phenyl]phenyl]-N-phenyltricyclo[9.4.0.02,7]pentadeca-1,3,5,7,10,12,14-heptaen-8-amine is C=C/C=C\C=C(/C)N(c1ccc(-c2ccc(N(C3=c4ccccc4=c4ccccc4=CC3)c3ccccc3)cc2)cc1)c1cc(/C=C\C=C)c(C)c2ccccc12.
What is the InChIKey of N-[4-[4-[[3-[(1Z)-buta-1,3-dienyl]-4-methylnaphthalen-1-yl]-[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]phenyl]phenyl]-N-phenyltricyclo[9.4.0.02,7]pentadeca-1,3,5,7,10,12,14-heptaen-8-amine?
The InChIKey is DYBFJAMFYCVRNL-GXFGOOJPSA-N. The full InChI is InChI=1S/C55H46N2/c1-5-7-10-19-40(3)56(55-39-45(20-8-6-2)41(4)49-24-15-17-27-52(49)55)47-34-29-42(30-35-47)43-31-36-48(37-32-43)57(46-22-11-9-12-23-46)54-38-33-44-21-13-14-25-50(44)51-26-16-18-28-53(51)54/h5-37,39H,1-2,38H2,3-4H3/b10-7-,20-8-,40-19+.
What are the key properties of N-[4-[4-[[3-[(1Z)-buta-1,3-dienyl]-4-methylnaphthalen-1-yl]-[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]phenyl]phenyl]-N-phenyltricyclo[9.4.0.02,7]pentadeca-1,3,5,7,10,12,14-heptaen-8-amine?
N-[4-[4-[[3-[(1Z)-buta-1,3-dienyl]-4-methylnaphthalen-1-yl]-[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]phenyl]phenyl]-N-phenyltricyclo[9.4.0.02,7]pentadeca-1,3,5,7,10,12,14-heptaen-8-amine has a molecular weight of 734.99 g/mol, XLogP of 13.22, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[3-[(1Z)-buta-1,3-dienyl]-4-methylnaphthalen-1-yl]-[(2E,4Z)-hepta-2,4,6-trien-2-yl]amino]phenyl]phenyl]-N-phenyltricyclo[9.4.0.02,7]pentadeca-1,3,5,7,10,12,14-heptaen-8-amine is sourced from PubChem (CID 166990122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).