N-[4-(1,2-dihydronaphthalen-1-yl)phenyl]-4-[(Z)-3-(2-ethenylphenanthren-1-yl)prop-2-enyl]-N-(5-phenylcyclohexa-1,5-dien-1-yl)aniline

C53H43N — CID 170136155

IUPACN-[4-(1,2-dihydronaphthalen-1-yl)phenyl]-4-[(Z)-3-(2-ethenylphenanthren-1-yl)prop-2-enyl]-N-(5-phenylcyclohexa-1,5-dien-1-yl)aniline
SMILESC=Cc1ccc2c(ccc3ccccc32)c1/C=C\Cc1ccc(N(C2=CCCC(c3ccccc3)=C2)c2ccc(C3CC=Cc4ccccc43)cc2)cc1
InChIInChI=1S/C53H43N/c1-2-39-29-35-53-51-22-9-7-17-42(51)30-36-52(53)48(39)23-10-13-38-25-31-45(32-26-38)54(47-20-11-19-44(37-47)40-14-4-3-5-15-40)46-33-27-43(28-34-46)50-24-12-18-41-16-6-8-21-49(41)50/h2-10,12,14-18,20-23,25-37,50H,1,11,13,19,24H2/b23-10-
InChIKeyQBBYKSPVTWIIKC-RMORIDSASA-N
MW693.93 g/mol
LogP14.34
Rot. Bonds9

About N-[4-(1,2-dihydronaphthalen-1-yl)phenyl]-4-[(Z)-3-(2-ethenylphenanthren-1-yl)prop-2-enyl]-N-(5-phenylcyclohexa-1,5-dien-1-yl)aniline

N-[4-(1,2-dihydronaphthalen-1-yl)phenyl]-4-[(Z)-3-(2-ethenylphenanthren-1-yl)prop-2-enyl]-N-(5-phenylcyclohexa-1,5-dien-1-yl)aniline (PubChem CID 170136155) has the molecular formula C53H43N and a molecular weight of 693.93 g/mol. Its IUPAC name is N-[4-(1,2-dihydronaphthalen-1-yl)phenyl]-4-[(Z)-3-(2-ethenylphenanthren-1-yl)prop-2-enyl]-N-(5-phenylcyclohexa-1,5-dien-1-yl)aniline.

Molecular Properties

Compound NameN-[4-(1,2-dihydronaphthalen-1-yl)phenyl]-4-[(Z)-3-(2-ethenylphenanthren-1-yl)prop-2-enyl]-N-(5-phenylcyclohexa-1,5-dien-1-yl)aniline
PubChem CID170136155
Molecular FormulaC53H43N
Molecular Weight693.93 g/mol
Exact Mass693.34
IUPAC NameN-[4-(1,2-dihydronaphthalen-1-yl)phenyl]-4-[(Z)-3-(2-ethenylphenanthren-1-yl)prop-2-enyl]-N-(5-phenylcyclohexa-1,5-dien-1-yl)aniline
SMILESC=Cc1ccc2c(ccc3ccccc32)c1/C=C\Cc1ccc(N(C2=CCCC(c3ccccc3)=C2)c2ccc(C3CC=Cc4ccccc43)cc2)cc1
InChIInChI=1S/C53H43N/c1-2-39-29-35-53-51-22-9-7-17-42(51)30-36-52(53)48(39)23-10-13-38-25-31-45(32-26-38)54(47-20-11-19-44(37-47)40-14-4-3-5-15-40)46-33-27-43(28-34-46)50-24-12-18-41-16-6-8-21-49(41)50/h2-10,12,14-18,20-23,25-37,50H,1,11,13,19,24H2/b23-10-
InChIKeyQBBYKSPVTWIIKC-RMORIDSASA-N
XLogP14.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.93
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(ethenyl)-9-[6-(6-phenanthren-3-ylnaphthalen-2-yl)naphthalen-2-yl]chrysene
CID 144673774
4-(1,2-dihydronaphthalen-1-yl)-N-(4-phenylphenyl)aniline
CID 166860816
2-(3,4-dihydronaphthalen-1-yl)-4-[4-(1,2-dihydronaphthalen-1-yl)phenyl]-6-naphthalen-1-yl-1,3,5-triazine
CID 138738236
1,2-bis(ethenyl)-7-phenylnaphthalene
CID 145141222
N-(4-chrysen-3-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 170135838
6-ethenyl-N,N-diphenyl-5-[(Z)-prop-1-enyl]naphthalen-2-amine
CID 170405383
2-(3-dibenzofuran-1-ylphenyl)-4-[4-(1,2-dihydronaphthalen-1-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazine
CID 170222893
3-N,3-N-bis(4-phenylphenyl)cyclohexa-1,3-diene-1,3-diamine
CID 167515698
4-cyclohexa-1,3-dien-1-yl-2-(1,2-dihydronaphthalen-1-yl)-N-phenyl-N-[3-phenyl-4-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)phenyl]aniline
CID 170424885
N-(4-chrysen-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 170675871
N,N-bis(4-phenylphenyl)chrysen-2-amine
CID 164748030
ethane;9-[(3E)-hexa-3,5-dien-3-yl]-N-(5-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)-N-(3-phenanthren-9-ylphenyl)-9-phenylfluoren-2-amine
CID 142614718

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2-dihydronaphthalen-1-yl)phenyl]-4-[(Z)-3-(2-ethenylphenanthren-1-yl)prop-2-enyl]-N-(5-phenylcyclohexa-1,5-dien-1-yl)aniline?
The IUPAC name of N-[4-(1,2-dihydronaphthalen-1-yl)phenyl]-4-[(Z)-3-(2-ethenylphenanthren-1-yl)prop-2-enyl]-N-(5-phenylcyclohexa-1,5-dien-1-yl)aniline (CID 170136155) is N-[4-(1,2-dihydronaphthalen-1-yl)phenyl]-4-[(Z)-3-(2-ethenylphenanthren-1-yl)prop-2-enyl]-N-(5-phenylcyclohexa-1,5-dien-1-yl)aniline.
What is the SMILES notation for N-[4-(1,2-dihydronaphthalen-1-yl)phenyl]-4-[(Z)-3-(2-ethenylphenanthren-1-yl)prop-2-enyl]-N-(5-phenylcyclohexa-1,5-dien-1-yl)aniline?
The canonical SMILES for N-[4-(1,2-dihydronaphthalen-1-yl)phenyl]-4-[(Z)-3-(2-ethenylphenanthren-1-yl)prop-2-enyl]-N-(5-phenylcyclohexa-1,5-dien-1-yl)aniline is C=Cc1ccc2c(ccc3ccccc32)c1/C=C\Cc1ccc(N(C2=CCCC(c3ccccc3)=C2)c2ccc(C3CC=Cc4ccccc43)cc2)cc1.
What is the InChIKey of N-[4-(1,2-dihydronaphthalen-1-yl)phenyl]-4-[(Z)-3-(2-ethenylphenanthren-1-yl)prop-2-enyl]-N-(5-phenylcyclohexa-1,5-dien-1-yl)aniline?
The InChIKey is QBBYKSPVTWIIKC-RMORIDSASA-N. The full InChI is InChI=1S/C53H43N/c1-2-39-29-35-53-51-22-9-7-17-42(51)30-36-52(53)48(39)23-10-13-38-25-31-45(32-26-38)54(47-20-11-19-44(37-47)40-14-4-3-5-15-40)46-33-27-43(28-34-46)50-24-12-18-41-16-6-8-21-49(41)50/h2-10,12,14-18,20-23,25-37,50H,1,11,13,19,24H2/b23-10-.
What are the key properties of N-[4-(1,2-dihydronaphthalen-1-yl)phenyl]-4-[(Z)-3-(2-ethenylphenanthren-1-yl)prop-2-enyl]-N-(5-phenylcyclohexa-1,5-dien-1-yl)aniline?
N-[4-(1,2-dihydronaphthalen-1-yl)phenyl]-4-[(Z)-3-(2-ethenylphenanthren-1-yl)prop-2-enyl]-N-(5-phenylcyclohexa-1,5-dien-1-yl)aniline has a molecular weight of 693.93 g/mol, XLogP of 14.34, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,2-dihydronaphthalen-1-yl)phenyl]-4-[(Z)-3-(2-ethenylphenanthren-1-yl)prop-2-enyl]-N-(5-phenylcyclohexa-1,5-dien-1-yl)aniline is sourced from PubChem (CID 170136155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).