N-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]phenyl]triphenylen-2-amine

C67H48N2 — CID 134321142

IUPACN-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]phenyl]triphenylen-2-amine
SMILESCC1C=CC(N(c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccc6c7ccccc7c7ccccc7c6c5)cc4)cc3)cc2)c2ccc3c4ccccc4c4ccccc4c3c2)=CC1
InChIInChI=1S/C67H48N2/c1-45-23-33-51(34-24-45)69(55-40-42-65-61-20-8-6-16-57(61)59-18-10-12-22-63(59)67(65)44-55)53-37-31-49(32-38-53)47-27-25-46(26-28-47)48-29-35-52(36-30-48)68(50-13-3-2-4-14-50)54-39-41-64-60-19-7-5-15-56(60)58-17-9-11-21-62(58)66(64)43-54/h2-23,25-45H,24H2,1H3
InChIKeyHZOZMOVHTMKESN-UHFFFAOYSA-N
MW881.14 g/mol
LogP19.03
Rot. Bonds8

About N-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]phenyl]triphenylen-2-amine

N-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]phenyl]triphenylen-2-amine (PubChem CID 134321142) has the molecular formula C67H48N2 and a molecular weight of 881.14 g/mol. Its IUPAC name is N-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]phenyl]triphenylen-2-amine.

Molecular Properties

Compound NameN-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]phenyl]triphenylen-2-amine
PubChem CID134321142
Molecular FormulaC67H48N2
Molecular Weight881.14 g/mol
Exact Mass880.38
IUPAC NameN-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]phenyl]triphenylen-2-amine
SMILESCC1C=CC(N(c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccc6c7ccccc7c7ccccc7c6c5)cc4)cc3)cc2)c2ccc3c4ccccc4c4ccccc4c3c2)=CC1
InChIInChI=1S/C67H48N2/c1-45-23-33-51(34-24-45)69(55-40-42-65-61-20-8-6-16-57(61)59-18-10-12-22-63(59)67(65)44-55)53-37-31-49(32-38-53)47-27-25-46(26-28-47)48-29-35-52(36-30-48)68(50-13-3-2-4-14-50)54-39-41-64-60-19-7-5-15-56(60)58-17-9-11-21-62(58)66(64)43-54/h2-23,25-45H,24H2,1H3
InChIKeyHZOZMOVHTMKESN-UHFFFAOYSA-N
XLogP19.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.14
LogP ≤ 519.03
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

6-N-(4-methylcyclohexa-1,5-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine
CID 155198350
N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine;N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 157494706
N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 58362096
7-N-(9-fluorodibenzothiophen-2-yl)-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 154955210
7-[3-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)triphenylen-2-amine
CID 88884899
5-(N-(4-methylcyclohexa-1,5-dien-1-yl)anilino)-17-(N-(9-phenylcarbazol-3-yl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
CID 163669899
7-N-dibenzothiophen-3-yl-8,9-dimethyl-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyl-8,9-dihydrodibenzothiophene-2,7-diamine
CID 149155567
N-(4-methylcyclohexa-1,5-dien-1-yl)-N-phenyl-3-[(E)-2-phenylethenyl]-4-[3-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]aniline
CID 163791718
9-(4-methylphenyl)-10-phenyl-6-N-(4-phenylcyclohexa-1,5-dien-1-yl)-2-N,2-N,6-N-tris(4-phenylphenyl)anthracene-2,6-diamine
CID 59766431
2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenyltriphenylene-2,6-diamine
CID 20733869
4-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-(4-methylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 144854487
4-[(E)-2-[4-[(E)-2-fluoroethenyl]phenyl]ethenyl]-N-(4-methylcyclohexa-1,5-dien-1-yl)-N-phenylaniline
CID 143254565

Frequently Asked Questions

What is the IUPAC name of N-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]phenyl]triphenylen-2-amine?
The IUPAC name of N-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]phenyl]triphenylen-2-amine (CID 134321142) is N-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]phenyl]triphenylen-2-amine.
What is the SMILES notation for N-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]phenyl]triphenylen-2-amine?
The canonical SMILES for N-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]phenyl]triphenylen-2-amine is CC1C=CC(N(c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccc6c7ccccc7c7ccccc7c6c5)cc4)cc3)cc2)c2ccc3c4ccccc4c4ccccc4c3c2)=CC1.
What is the InChIKey of N-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]phenyl]triphenylen-2-amine?
The InChIKey is HZOZMOVHTMKESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H48N2/c1-45-23-33-51(34-24-45)69(55-40-42-65-61-20-8-6-16-57(61)59-18-10-12-22-63(59)67(65)44-55)53-37-31-49(32-38-53)47-27-25-46(26-28-47)48-29-35-52(36-30-48)68(50-13-3-2-4-14-50)54-39-41-64-60-19-7-5-15-56(60)58-17-9-11-21-62(58)66(64)43-54/h2-23,25-45H,24H2,1H3.
What are the key properties of N-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]phenyl]triphenylen-2-amine?
N-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]phenyl]triphenylen-2-amine has a molecular weight of 881.14 g/mol, XLogP of 19.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]phenyl]triphenylen-2-amine is sourced from PubChem (CID 134321142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).