ethane;N-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methyl-N-phenylphenanthren-9-amine

C29H31N — CID 144756694

IUPACethane;N-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methyl-N-phenylphenanthren-9-amine
SMILESC/C=C\C(=C/C)N(c1ccccc1)c1cc2ccc(C)cc2c2ccccc12.CC
InChIInChI=1S/C27H25N.C2H6/c1-4-11-22(5-2)28(23-12-7-6-8-13-23)27-19-21-17-16-20(3)18-26(21)24-14-9-10-15-25(24)27;1-2/h4-19H,1-3H3;1-2H3/b11-4-,22-5+;
InChIKeyGKDHMJMLWAFUMU-ITDMTSTASA-N
MW393.57 g/mol
LogP8.95
Rot. Bonds4

About ethane;N-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methyl-N-phenylphenanthren-9-amine

ethane;N-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methyl-N-phenylphenanthren-9-amine (PubChem CID 144756694) has the molecular formula C29H31N and a molecular weight of 393.57 g/mol. Its IUPAC name is ethane;N-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methyl-N-phenylphenanthren-9-amine.

Molecular Properties

Compound Nameethane;N-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methyl-N-phenylphenanthren-9-amine
PubChem CID144756694
Molecular FormulaC29H31N
Molecular Weight393.57 g/mol
Exact Mass393.25
IUPAC Nameethane;N-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methyl-N-phenylphenanthren-9-amine
SMILESC/C=C\C(=C/C)N(c1ccccc1)c1cc2ccc(C)cc2c2ccccc12.CC
InChIInChI=1S/C27H25N.C2H6/c1-4-11-22(5-2)28(23-12-7-6-8-13-23)27-19-21-17-16-20(3)18-26(21)24-14-9-10-15-25(24)27;1-2/h4-19H,1-3H3;1-2H3/b11-4-,22-5+;
InChIKeyGKDHMJMLWAFUMU-ITDMTSTASA-N
XLogP8.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 58.95
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

N-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methyl-N-phenylphenanthren-9-amine
CID 144756695
ethane;N-(4-methylphenyl)-N-[(3E)-penta-1,3-dien-3-yl]phenanthren-4-amine
CID 145144445
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline
CID 143789857
8-N,30-N-bis[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,5,19,19,33,33-hexamethyl-30-N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-8-N-phenylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene-8,30-diamine
CID 142382487
30-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,5,19,19,33,33-hexamethyl-30-N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-8-N,8-N-diphenylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene-8,30-diamine
CID 142500794
ethane;N-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-naphthalen-1-ylamino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 144918413
2-methyl-6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 59793119
N-(3-methylphenyl)-N-phenanthren-9-ylphenanthren-4-amine
CID 140898012
N-(3-methylphenyl)-N-phenanthren-2-ylphenanthren-1-amine
CID 140898016
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
10-[(2E,4Z)-hexa-2,4-dien-2-yl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-phenylanthracen-9-amine
CID 129146068
1-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-[(2E,4E)-5-(N-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino)hexa-2,4-dien-2-yl]-3-N-(3-methylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 135251840

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methyl-N-phenylphenanthren-9-amine?
The IUPAC name of ethane;N-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methyl-N-phenylphenanthren-9-amine (CID 144756694) is ethane;N-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methyl-N-phenylphenanthren-9-amine.
What is the SMILES notation for ethane;N-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methyl-N-phenylphenanthren-9-amine?
The canonical SMILES for ethane;N-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methyl-N-phenylphenanthren-9-amine is C/C=C\C(=C/C)N(c1ccccc1)c1cc2ccc(C)cc2c2ccccc12.CC.
What is the InChIKey of ethane;N-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methyl-N-phenylphenanthren-9-amine?
The InChIKey is GKDHMJMLWAFUMU-ITDMTSTASA-N. The full InChI is InChI=1S/C27H25N.C2H6/c1-4-11-22(5-2)28(23-12-7-6-8-13-23)27-19-21-17-16-20(3)18-26(21)24-14-9-10-15-25(24)27;1-2/h4-19H,1-3H3;1-2H3/b11-4-,22-5+;.
What are the key properties of ethane;N-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methyl-N-phenylphenanthren-9-amine?
ethane;N-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methyl-N-phenylphenanthren-9-amine has a molecular weight of 393.57 g/mol, XLogP of 8.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-methyl-N-phenylphenanthren-9-amine is sourced from PubChem (CID 144756694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).