ethane;N-(4-methylphenyl)-N-[(3E)-penta-1,3-dien-3-yl]phenanthren-4-amine

C30H35N — CID 145144445

IUPACethane;N-(4-methylphenyl)-N-[(3E)-penta-1,3-dien-3-yl]phenanthren-4-amine
SMILESC=C/C(=C\C)N(c1ccc(C)cc1)c1cccc2ccc3ccccc3c12.CC.CC
InChIInChI=1S/C26H23N.2C2H6/c1-4-22(5-2)27(23-17-13-19(3)14-18-23)25-12-8-10-21-16-15-20-9-6-7-11-24(20)26(21)25;2*1-2/h4-18H,1H2,2-3H3;2*1-2H3/b22-5+;;
InChIKeyWMXRKIVCLRNHHP-MNGDNTMPSA-N
MW409.62 g/mol
LogP9.58
Rot. Bonds4

About ethane;N-(4-methylphenyl)-N-[(3E)-penta-1,3-dien-3-yl]phenanthren-4-amine

ethane;N-(4-methylphenyl)-N-[(3E)-penta-1,3-dien-3-yl]phenanthren-4-amine (PubChem CID 145144445) has the molecular formula C30H35N and a molecular weight of 409.62 g/mol. Its IUPAC name is ethane;N-(4-methylphenyl)-N-[(3E)-penta-1,3-dien-3-yl]phenanthren-4-amine.

Molecular Properties

Compound Nameethane;N-(4-methylphenyl)-N-[(3E)-penta-1,3-dien-3-yl]phenanthren-4-amine
PubChem CID145144445
Molecular FormulaC30H35N
Molecular Weight409.62 g/mol
Exact Mass409.28
IUPAC Nameethane;N-(4-methylphenyl)-N-[(3E)-penta-1,3-dien-3-yl]phenanthren-4-amine
SMILESC=C/C(=C\C)N(c1ccc(C)cc1)c1cccc2ccc3ccccc3c12.CC.CC
InChIInChI=1S/C26H23N.2C2H6/c1-4-22(5-2)27(23-17-13-19(3)14-18-23)25-12-8-10-21-16-15-20-9-6-7-11-24(20)26(21)25;2*1-2/h4-18H,1H2,2-3H3;2*1-2H3/b22-5+;;
InChIKeyWMXRKIVCLRNHHP-MNGDNTMPSA-N
XLogP9.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.62
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-but-2-en-2-yl-2,3-dimethyl-N-penta-1,3-dien-3-yl-1-phenyl-N-(4-phenylphenyl)inden-4-amine
CID 123697271
ethane;N-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-naphthalen-1-ylamino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 144918413
ethane;N-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methyl-N-phenylphenanthren-9-amine
CID 144756694
1-N-[4-[4-(4-methylanilino)-N-phenanthren-4-ylanilino]phenyl]-4-N,4-N-diphenylbenzene-1,4-diamine
CID 121338180
N-[4-(4-methylphenyl)phenyl]-N-naphthalen-1-ylnaphthalen-1-amine
CID 70891308
N-[4-[4-[hepta-2,4-dien-3-yl(naphthalen-1-yl)amino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 123437174
N-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methyl-N-phenylphenanthren-9-amine
CID 144756695
N-(4-methylphenyl)-N-phenylphenanthren-1-amine
CID 140898022
N-[4-[2-[4-[2,3-bis(ethenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 145407742
4-bromo-N-(4-bromophenyl)-N-penta-1,3-dien-3-ylaniline
CID 123816813
N,N-bis(4-methylphenyl)benzo[c]phenanthren-5-amine
CID 58526455
N,N-diphenyl-4-[4-(N-phenylanilino)phenyl]aniline;4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)aniline;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 154945555

Frequently Asked Questions

What is the IUPAC name of ethane;N-(4-methylphenyl)-N-[(3E)-penta-1,3-dien-3-yl]phenanthren-4-amine?
The IUPAC name of ethane;N-(4-methylphenyl)-N-[(3E)-penta-1,3-dien-3-yl]phenanthren-4-amine (CID 145144445) is ethane;N-(4-methylphenyl)-N-[(3E)-penta-1,3-dien-3-yl]phenanthren-4-amine.
What is the SMILES notation for ethane;N-(4-methylphenyl)-N-[(3E)-penta-1,3-dien-3-yl]phenanthren-4-amine?
The canonical SMILES for ethane;N-(4-methylphenyl)-N-[(3E)-penta-1,3-dien-3-yl]phenanthren-4-amine is C=C/C(=C\C)N(c1ccc(C)cc1)c1cccc2ccc3ccccc3c12.CC.CC.
What is the InChIKey of ethane;N-(4-methylphenyl)-N-[(3E)-penta-1,3-dien-3-yl]phenanthren-4-amine?
The InChIKey is WMXRKIVCLRNHHP-MNGDNTMPSA-N. The full InChI is InChI=1S/C26H23N.2C2H6/c1-4-22(5-2)27(23-17-13-19(3)14-18-23)25-12-8-10-21-16-15-20-9-6-7-11-24(20)26(21)25;2*1-2/h4-18H,1H2,2-3H3;2*1-2H3/b22-5+;;.
What are the key properties of ethane;N-(4-methylphenyl)-N-[(3E)-penta-1,3-dien-3-yl]phenanthren-4-amine?
ethane;N-(4-methylphenyl)-N-[(3E)-penta-1,3-dien-3-yl]phenanthren-4-amine has a molecular weight of 409.62 g/mol, XLogP of 9.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(4-methylphenyl)-N-[(3E)-penta-1,3-dien-3-yl]phenanthren-4-amine is sourced from PubChem (CID 145144445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).