buta-1,3-diene;ethane;N-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)phenanthren-9-amine;prop-1-ene

C55H53N — CID 143743719

IUPACbuta-1,3-diene;ethane;N-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)phenanthren-9-amine;prop-1-ene
SMILESC/C=C\c1cc(-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3cc4ccccc4c4ccccc34)cc2)ccc1C.C=CC.C=CC=C.CC
InChIInChI=1S/C46H35N.C4H6.C3H6.C2H6/c1-3-10-36-29-38(18-17-32(36)2)34-21-25-41(26-22-34)47(46-31-40-13-6-7-14-43(40)44-15-8-9-16-45(44)46)42-27-23-35(24-28-42)39-20-19-33-11-4-5-12-37(33)30-39;1-3-4-2;1-3-2;1-2/h3-31H,1-2H3;3-4H,1-2H2;3H,1H2,2H3;1-2H3/b10-3-;;;
InChIKeyQWYZUCLYAHKNAL-RIXHFLLASA-N
MW728.04 g/mol
LogP16.87
Rot. Bonds7

About buta-1,3-diene;ethane;N-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)phenanthren-9-amine;prop-1-ene

buta-1,3-diene;ethane;N-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)phenanthren-9-amine;prop-1-ene (PubChem CID 143743719) has the molecular formula C55H53N and a molecular weight of 728.04 g/mol. Its IUPAC name is buta-1,3-diene;ethane;N-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)phenanthren-9-amine;prop-1-ene.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;N-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)phenanthren-9-amine;prop-1-ene
PubChem CID143743719
Molecular FormulaC55H53N
Molecular Weight728.04 g/mol
Exact Mass727.42
IUPAC Namebuta-1,3-diene;ethane;N-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)phenanthren-9-amine;prop-1-ene
SMILESC/C=C\c1cc(-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3cc4ccccc4c4ccccc34)cc2)ccc1C.C=CC.C=CC=C.CC
InChIInChI=1S/C46H35N.C4H6.C3H6.C2H6/c1-3-10-36-29-38(18-17-32(36)2)34-21-25-41(26-22-34)47(46-31-40-13-6-7-14-43(40)44-15-8-9-16-45(44)46)42-27-23-35(24-28-42)39-20-19-33-11-4-5-12-37(33)30-39;1-3-4-2;1-3-2;1-2/h3-31H,1-2H3;3-4H,1-2H2;3H,1H2,2H3;1-2H3/b10-3-;;;
InChIKeyQWYZUCLYAHKNAL-RIXHFLLASA-N
XLogP16.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.04
LogP ≤ 516.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(N-[4-methyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]anilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
CID 142290169
N-[6-[4-(N-[4-[6-(N-phenanthren-9-ylanilino)naphthalen-2-yl]phenyl]anilino)phenyl]naphthalen-2-yl]-N-phenylphenanthren-9-amine
CID 59690812
N-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)phenanthren-9-amine
CID 169157836
N-[4-[4-[2-[4-[4-[di(phenanthren-9-yl)amino]phenyl]phenyl]ethenyl]phenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine
CID 90908670
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine
CID 58612530
N-(3-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine
CID 155303616
N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-2-phenylaniline;prop-1-ene
CID 145242715
methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
CID 160578886
N-[4-[2-[4-[4-(3,5-dimethyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]-N-(3,5-dimethylphenyl)phenanthren-9-amine
CID 91593050
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]phenanthren-9-amine
CID 139352901
N-(4-naphthalen-2-ylphenyl)-N-[3-phenyl-4-(2-phenylphenyl)phenyl]phenanthren-9-amine
CID 121477659
N-(2-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]phenanthren-9-amine
CID 91467214

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;N-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)phenanthren-9-amine;prop-1-ene?
The IUPAC name of buta-1,3-diene;ethane;N-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)phenanthren-9-amine;prop-1-ene (CID 143743719) is buta-1,3-diene;ethane;N-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)phenanthren-9-amine;prop-1-ene.
What is the SMILES notation for buta-1,3-diene;ethane;N-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)phenanthren-9-amine;prop-1-ene?
The canonical SMILES for buta-1,3-diene;ethane;N-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)phenanthren-9-amine;prop-1-ene is C/C=C\c1cc(-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3cc4ccccc4c4ccccc34)cc2)ccc1C.C=CC.C=CC=C.CC.
What is the InChIKey of buta-1,3-diene;ethane;N-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)phenanthren-9-amine;prop-1-ene?
The InChIKey is QWYZUCLYAHKNAL-RIXHFLLASA-N. The full InChI is InChI=1S/C46H35N.C4H6.C3H6.C2H6/c1-3-10-36-29-38(18-17-32(36)2)34-21-25-41(26-22-34)47(46-31-40-13-6-7-14-43(40)44-15-8-9-16-45(44)46)42-27-23-35(24-28-42)39-20-19-33-11-4-5-12-37(33)30-39;1-3-4-2;1-3-2;1-2/h3-31H,1-2H3;3-4H,1-2H2;3H,1H2,2H3;1-2H3/b10-3-;;;.
What are the key properties of buta-1,3-diene;ethane;N-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)phenanthren-9-amine;prop-1-ene?
buta-1,3-diene;ethane;N-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)phenanthren-9-amine;prop-1-ene has a molecular weight of 728.04 g/mol, XLogP of 16.87, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethane;N-[4-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)phenanthren-9-amine;prop-1-ene is sourced from PubChem (CID 143743719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).