10-[4-[4-(N-cyclohepta-1,6-dien-3-yn-1-ylanilino)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]-N-(4-methylphenyl)-N-phenylanthracen-9-amine

C60H44N2 — CID 143099271

IUPAC10-[4-[4-(N-cyclohepta-1,6-dien-3-yn-1-ylanilino)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]-N-(4-methylphenyl)-N-phenylanthracen-9-amine
SMILESC=Cc1c(C=C)c(N(C2=CC#CCC=C2)c2ccccc2)c2ccccc2c1-c1ccc(-c2c3ccccc3c(N(c3ccccc3)c3ccc(C)cc3)c3ccccc23)cc1
InChIInChI=1S/C60H44N2/c1-4-49-50(5-2)59(61(46-24-12-8-13-25-46)45-22-10-6-7-11-23-45)54-31-19-16-28-51(54)57(49)43-36-38-44(39-37-43)58-52-29-17-20-32-55(52)60(56-33-21-18-30-53(56)58)62(47-26-14-9-15-27-47)48-40-34-42(3)35-41-48/h4-5,8-10,12-41H,1-2,6H2,3H3
InChIKeyJPXXEZVWUHQXIR-UHFFFAOYSA-N
MW793.03 g/mol
LogP16.53
Rot. Bonds10

About 10-[4-[4-(N-cyclohepta-1,6-dien-3-yn-1-ylanilino)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]-N-(4-methylphenyl)-N-phenylanthracen-9-amine

10-[4-[4-(N-cyclohepta-1,6-dien-3-yn-1-ylanilino)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]-N-(4-methylphenyl)-N-phenylanthracen-9-amine (PubChem CID 143099271) has the molecular formula C60H44N2 and a molecular weight of 793.03 g/mol. Its IUPAC name is 10-[4-[4-(N-cyclohepta-1,6-dien-3-yn-1-ylanilino)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]-N-(4-methylphenyl)-N-phenylanthracen-9-amine.

Molecular Properties

Compound Name10-[4-[4-(N-cyclohepta-1,6-dien-3-yn-1-ylanilino)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]-N-(4-methylphenyl)-N-phenylanthracen-9-amine
PubChem CID143099271
Molecular FormulaC60H44N2
Molecular Weight793.03 g/mol
Exact Mass792.35
IUPAC Name10-[4-[4-(N-cyclohepta-1,6-dien-3-yn-1-ylanilino)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]-N-(4-methylphenyl)-N-phenylanthracen-9-amine
SMILESC=Cc1c(C=C)c(N(C2=CC#CCC=C2)c2ccccc2)c2ccccc2c1-c1ccc(-c2c3ccccc3c(N(c3ccccc3)c3ccc(C)cc3)c3ccccc23)cc1
InChIInChI=1S/C60H44N2/c1-4-49-50(5-2)59(61(46-24-12-8-13-25-46)45-22-10-6-7-11-23-45)54-31-19-16-28-51(54)57(49)43-36-38-44(39-37-43)58-52-29-17-20-32-55(52)60(56-33-21-18-30-53(56)58)62(47-26-14-9-15-27-47)48-40-34-42(3)35-41-48/h4-5,8-10,12-41H,1-2,6H2,3H3
InChIKeyJPXXEZVWUHQXIR-UHFFFAOYSA-N
XLogP16.53
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.03
LogP ≤ 516.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-diphenylcyclohepta-1,6-dien-3-yn-1-amine
CID 163547721
4-N-(4-methylphenyl)-1-N,1-N-diphenyl-4-N-[4-(10-phenylanthracen-9-yl)phenyl]benzene-1,4-diamine
CID 59221804
10-[3-methyl-5-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine
CID 158552329
N-cyclohexa-1,5-dien-1-yl-2,3-bis(ethenyl)-4-(7-fluoro-1,1,2,2,3,3-hexamethylinden-5-yl)-N-phenylnaphthalen-1-amine
CID 142500838
10-[3,5-bis(10-bromoanthracen-9-yl)phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine
CID 58722432
ethane;4-N-[10-(3-methylphenyl)anthracen-9-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 143650300
9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine
CID 59133440
N-[4-[10-[3-[10-(4-methylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]phenyl]-N,4-diphenylaniline;1-methyl-4-phenylbenzene;toluene
CID 143567044
N-(3,4-diphenylphenyl)-N,10-diphenylphenanthren-9-amine
CID 155304186
1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 59221806
9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine
CID 59133310
2-N,6-N-bis(4-methylphenyl)-2-N,6-N,9-triphenyl-10-(4-phenylphenyl)anthracene-2,6-diamine
CID 59766189

Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-(N-cyclohepta-1,6-dien-3-yn-1-ylanilino)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]-N-(4-methylphenyl)-N-phenylanthracen-9-amine?
The IUPAC name of 10-[4-[4-(N-cyclohepta-1,6-dien-3-yn-1-ylanilino)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]-N-(4-methylphenyl)-N-phenylanthracen-9-amine (CID 143099271) is 10-[4-[4-(N-cyclohepta-1,6-dien-3-yn-1-ylanilino)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]-N-(4-methylphenyl)-N-phenylanthracen-9-amine.
What is the SMILES notation for 10-[4-[4-(N-cyclohepta-1,6-dien-3-yn-1-ylanilino)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]-N-(4-methylphenyl)-N-phenylanthracen-9-amine?
The canonical SMILES for 10-[4-[4-(N-cyclohepta-1,6-dien-3-yn-1-ylanilino)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]-N-(4-methylphenyl)-N-phenylanthracen-9-amine is C=Cc1c(C=C)c(N(C2=CC#CCC=C2)c2ccccc2)c2ccccc2c1-c1ccc(-c2c3ccccc3c(N(c3ccccc3)c3ccc(C)cc3)c3ccccc23)cc1.
What is the InChIKey of 10-[4-[4-(N-cyclohepta-1,6-dien-3-yn-1-ylanilino)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]-N-(4-methylphenyl)-N-phenylanthracen-9-amine?
The InChIKey is JPXXEZVWUHQXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N2/c1-4-49-50(5-2)59(61(46-24-12-8-13-25-46)45-22-10-6-7-11-23-45)54-31-19-16-28-51(54)57(49)43-36-38-44(39-37-43)58-52-29-17-20-32-55(52)60(56-33-21-18-30-53(56)58)62(47-26-14-9-15-27-47)48-40-34-42(3)35-41-48/h4-5,8-10,12-41H,1-2,6H2,3H3.
What are the key properties of 10-[4-[4-(N-cyclohepta-1,6-dien-3-yn-1-ylanilino)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]-N-(4-methylphenyl)-N-phenylanthracen-9-amine?
10-[4-[4-(N-cyclohepta-1,6-dien-3-yn-1-ylanilino)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]-N-(4-methylphenyl)-N-phenylanthracen-9-amine has a molecular weight of 793.03 g/mol, XLogP of 16.53, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[4-(N-cyclohepta-1,6-dien-3-yn-1-ylanilino)-2,3-bis(ethenyl)naphthalen-1-yl]phenyl]-N-(4-methylphenyl)-N-phenylanthracen-9-amine is sourced from PubChem (CID 143099271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).