N-[(3Z,5E,6E)-5-ethylidene-6-methyldodeca-1,3,6,9-tetraen-2-yl]-N-methyl-7,8-didehydrophenanthren-9-amine

C30H31N — CID 144660610

IUPACN-[(3Z,5E,6E)-5-ethylidene-6-methyldodeca-1,3,6,9-tetraen-2-yl]-N-methyl-7,8-didehydrophenanthren-9-amine
SMILESC=C(/C=C\C(=C/C)\C(C)=C\CC=CCC)N(C)c1cc2ccccc2c2ccc#cc12
InChIInChI=1S/C30H31N/c1-6-8-9-10-15-23(3)25(7-2)21-20-24(4)31(5)30-22-26-16-11-12-17-27(26)28-18-13-14-19-29(28)30/h7-9,11-13,15-18,20-22H,4,6,10H2,1-3,5H3/b9-8?,21-20-,23-15+,25-7+
InChIKeyLKPRTIZJEZIRKW-SATVREGNSA-N
MW405.59 g/mol
LogP8.35
Rot. Bonds8

About N-[(3Z,5E,6E)-5-ethylidene-6-methyldodeca-1,3,6,9-tetraen-2-yl]-N-methyl-7,8-didehydrophenanthren-9-amine

N-[(3Z,5E,6E)-5-ethylidene-6-methyldodeca-1,3,6,9-tetraen-2-yl]-N-methyl-7,8-didehydrophenanthren-9-amine (PubChem CID 144660610) has the molecular formula C30H31N and a molecular weight of 405.59 g/mol. Its IUPAC name is N-[(3Z,5E,6E)-5-ethylidene-6-methyldodeca-1,3,6,9-tetraen-2-yl]-N-methyl-7,8-didehydrophenanthren-9-amine.

Molecular Properties

Compound NameN-[(3Z,5E,6E)-5-ethylidene-6-methyldodeca-1,3,6,9-tetraen-2-yl]-N-methyl-7,8-didehydrophenanthren-9-amine
PubChem CID144660610
Molecular FormulaC30H31N
Molecular Weight405.59 g/mol
Exact Mass405.25
IUPAC NameN-[(3Z,5E,6E)-5-ethylidene-6-methyldodeca-1,3,6,9-tetraen-2-yl]-N-methyl-7,8-didehydrophenanthren-9-amine
SMILESC=C(/C=C\C(=C/C)\C(C)=C\CC=CCC)N(C)c1cc2ccccc2c2ccc#cc12
InChIInChI=1S/C30H31N/c1-6-8-9-10-15-23(3)25(7-2)21-20-24(4)31(5)30-22-26-16-11-12-17-27(26)28-18-13-14-19-29(28)30/h7-9,11-13,15-18,20-22H,4,6,10H2,1-3,5H3/b9-8?,21-20-,23-15+,25-7+
InChIKeyLKPRTIZJEZIRKW-SATVREGNSA-N
XLogP8.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2Z,3Z)-2-ethylidene-3-[(3E,6E,8Z)-3-methyl-2-methylidenedeca-3,6,8-trienylidene]naphthalene;hydroiodide
CID 143060316
anthracene;(E)-hex-3-ene;propane
CID 144562643
ethene;N-methyl-N-[(2Z,4E)-4-nitrohexa-2,4-dienyl]naphthalen-1-amine
CID 143268830
N-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-N-methylphenanthren-9-amine
CID 135227525
chrysene;2-methylprop-1-ene
CID 173244266
N-methyl-N-phenylphenanthren-9-amine
CID 22944746
N-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-N-methylnaphthalen-1-amine
CID 134321181
4-ethyl-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-N,15-dimethyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-3-amine
CID 144868863
N-methyl-N-naphthalen-1-ylphenanthren-9-amine
CID 18740121
3-methyl-2-naphthalen-1-ylbut-3-en-1-ol
CID 10632339
N-ethyl-N-phenylphenanthren-9-amine
CID 126656555
9-(2-methylprop-1-enyl)anthracene
CID 59708728

Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5E,6E)-5-ethylidene-6-methyldodeca-1,3,6,9-tetraen-2-yl]-N-methyl-7,8-didehydrophenanthren-9-amine?
The IUPAC name of N-[(3Z,5E,6E)-5-ethylidene-6-methyldodeca-1,3,6,9-tetraen-2-yl]-N-methyl-7,8-didehydrophenanthren-9-amine (CID 144660610) is N-[(3Z,5E,6E)-5-ethylidene-6-methyldodeca-1,3,6,9-tetraen-2-yl]-N-methyl-7,8-didehydrophenanthren-9-amine.
What is the SMILES notation for N-[(3Z,5E,6E)-5-ethylidene-6-methyldodeca-1,3,6,9-tetraen-2-yl]-N-methyl-7,8-didehydrophenanthren-9-amine?
The canonical SMILES for N-[(3Z,5E,6E)-5-ethylidene-6-methyldodeca-1,3,6,9-tetraen-2-yl]-N-methyl-7,8-didehydrophenanthren-9-amine is C=C(/C=C\C(=C/C)\C(C)=C\CC=CCC)N(C)c1cc2ccccc2c2ccc#cc12.
What is the InChIKey of N-[(3Z,5E,6E)-5-ethylidene-6-methyldodeca-1,3,6,9-tetraen-2-yl]-N-methyl-7,8-didehydrophenanthren-9-amine?
The InChIKey is LKPRTIZJEZIRKW-SATVREGNSA-N. The full InChI is InChI=1S/C30H31N/c1-6-8-9-10-15-23(3)25(7-2)21-20-24(4)31(5)30-22-26-16-11-12-17-27(26)28-18-13-14-19-29(28)30/h7-9,11-13,15-18,20-22H,4,6,10H2,1-3,5H3/b9-8?,21-20-,23-15+,25-7+.
What are the key properties of N-[(3Z,5E,6E)-5-ethylidene-6-methyldodeca-1,3,6,9-tetraen-2-yl]-N-methyl-7,8-didehydrophenanthren-9-amine?
N-[(3Z,5E,6E)-5-ethylidene-6-methyldodeca-1,3,6,9-tetraen-2-yl]-N-methyl-7,8-didehydrophenanthren-9-amine has a molecular weight of 405.59 g/mol, XLogP of 8.35, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5E,6E)-5-ethylidene-6-methyldodeca-1,3,6,9-tetraen-2-yl]-N-methyl-7,8-didehydrophenanthren-9-amine is sourced from PubChem (CID 144660610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).