N-[(3Z)-3-[(6E)-6-ethylidene-4-fluoro-5-methyl-3-[(3E,5E)-4,5,6-trimethyldeca-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]-3-(3-methyl-3-prop-1-en-2-ylcyclobutyl)prop-1-en-2-amine

C36H50FN — CID 146488739

IUPACN-[(3Z)-3-[(6E)-6-ethylidene-4-fluoro-5-methyl-3-[(3E,5E)-4,5,6-trimethyldeca-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]-3-(3-methyl-3-prop-1-en-2-ylcyclobutyl)prop-1-en-2-amine
SMILESC=C/C(=C(C)\C(C)=C(/C)CCCC)c1cc(=C/C(=C)NC(=C)CC2CC(C)(C(=C)C)C2)/c(=C\C)c(C)c1F
InChIInChI=1S/C36H50FN/c1-13-16-17-24(6)27(9)28(10)33(15-3)34-20-31(32(14-2)29(11)35(34)37)19-26(8)38-25(7)18-30-21-36(12,22-30)23(4)5/h14-15,19-20,30,38H,3-4,7-8,13,16-18,21-22H2,1-2,5-6,9-12H3/b27-24+,31-19-,32-14-,33-28+
InChIKeyMRUDTDORMWCOBY-ZEAVVNSHSA-N
MW515.80 g/mol
LogP9.20
Rot. Bonds12

About N-[(3Z)-3-[(6E)-6-ethylidene-4-fluoro-5-methyl-3-[(3E,5E)-4,5,6-trimethyldeca-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]-3-(3-methyl-3-prop-1-en-2-ylcyclobutyl)prop-1-en-2-amine

N-[(3Z)-3-[(6E)-6-ethylidene-4-fluoro-5-methyl-3-[(3E,5E)-4,5,6-trimethyldeca-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]-3-(3-methyl-3-prop-1-en-2-ylcyclobutyl)prop-1-en-2-amine (PubChem CID 146488739) has the molecular formula C36H50FN and a molecular weight of 515.80 g/mol. Its IUPAC name is N-[(3Z)-3-[(6E)-6-ethylidene-4-fluoro-5-methyl-3-[(3E,5E)-4,5,6-trimethyldeca-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]-3-(3-methyl-3-prop-1-en-2-ylcyclobutyl)prop-1-en-2-amine.

Molecular Properties

Compound NameN-[(3Z)-3-[(6E)-6-ethylidene-4-fluoro-5-methyl-3-[(3E,5E)-4,5,6-trimethyldeca-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]-3-(3-methyl-3-prop-1-en-2-ylcyclobutyl)prop-1-en-2-amine
PubChem CID146488739
Molecular FormulaC36H50FN
Molecular Weight515.80 g/mol
Exact Mass515.39
IUPAC NameN-[(3Z)-3-[(6E)-6-ethylidene-4-fluoro-5-methyl-3-[(3E,5E)-4,5,6-trimethyldeca-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]-3-(3-methyl-3-prop-1-en-2-ylcyclobutyl)prop-1-en-2-amine
SMILESC=C/C(=C(C)\C(C)=C(/C)CCCC)c1cc(=C/C(=C)NC(=C)CC2CC(C)(C(=C)C)C2)/c(=C\C)c(C)c1F
InChIInChI=1S/C36H50FN/c1-13-16-17-24(6)27(9)28(10)33(15-3)34-20-31(32(14-2)29(11)35(34)37)19-26(8)38-25(7)18-30-21-36(12,22-30)23(4)5/h14-15,19-20,30,38H,3-4,7-8,13,16-18,21-22H2,1-2,5-6,9-12H3/b27-24+,31-19-,32-14-,33-28+
InChIKeyMRUDTDORMWCOBY-ZEAVVNSHSA-N
XLogP9.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.80
LogP ≤ 59.20
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-[(6E)-6-ethylidene-4-fluoro-5-methyl-3-[(3E,5E)-4,5,6-trimethyldeca-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]-3-(3-methyl-3-prop-1-en-2-ylcyclobutyl)prop-1-en-2-amine?
The IUPAC name of N-[(3Z)-3-[(6E)-6-ethylidene-4-fluoro-5-methyl-3-[(3E,5E)-4,5,6-trimethyldeca-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]-3-(3-methyl-3-prop-1-en-2-ylcyclobutyl)prop-1-en-2-amine (CID 146488739) is N-[(3Z)-3-[(6E)-6-ethylidene-4-fluoro-5-methyl-3-[(3E,5E)-4,5,6-trimethyldeca-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]-3-(3-methyl-3-prop-1-en-2-ylcyclobutyl)prop-1-en-2-amine.
What is the SMILES notation for N-[(3Z)-3-[(6E)-6-ethylidene-4-fluoro-5-methyl-3-[(3E,5E)-4,5,6-trimethyldeca-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]-3-(3-methyl-3-prop-1-en-2-ylcyclobutyl)prop-1-en-2-amine?
The canonical SMILES for N-[(3Z)-3-[(6E)-6-ethylidene-4-fluoro-5-methyl-3-[(3E,5E)-4,5,6-trimethyldeca-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]-3-(3-methyl-3-prop-1-en-2-ylcyclobutyl)prop-1-en-2-amine is C=C/C(=C(C)\C(C)=C(/C)CCCC)c1cc(=C/C(=C)NC(=C)CC2CC(C)(C(=C)C)C2)/c(=C\C)c(C)c1F.
What is the InChIKey of N-[(3Z)-3-[(6E)-6-ethylidene-4-fluoro-5-methyl-3-[(3E,5E)-4,5,6-trimethyldeca-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]-3-(3-methyl-3-prop-1-en-2-ylcyclobutyl)prop-1-en-2-amine?
The InChIKey is MRUDTDORMWCOBY-ZEAVVNSHSA-N. The full InChI is InChI=1S/C36H50FN/c1-13-16-17-24(6)27(9)28(10)33(15-3)34-20-31(32(14-2)29(11)35(34)37)19-26(8)38-25(7)18-30-21-36(12,22-30)23(4)5/h14-15,19-20,30,38H,3-4,7-8,13,16-18,21-22H2,1-2,5-6,9-12H3/b27-24+,31-19-,32-14-,33-28+.
What are the key properties of N-[(3Z)-3-[(6E)-6-ethylidene-4-fluoro-5-methyl-3-[(3E,5E)-4,5,6-trimethyldeca-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]-3-(3-methyl-3-prop-1-en-2-ylcyclobutyl)prop-1-en-2-amine?
N-[(3Z)-3-[(6E)-6-ethylidene-4-fluoro-5-methyl-3-[(3E,5E)-4,5,6-trimethyldeca-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]-3-(3-methyl-3-prop-1-en-2-ylcyclobutyl)prop-1-en-2-amine has a molecular weight of 515.80 g/mol, XLogP of 9.20, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-[(6E)-6-ethylidene-4-fluoro-5-methyl-3-[(3E,5E)-4,5,6-trimethyldeca-1,3,5-trien-3-yl]cyclohexa-2,4-dien-1-ylidene]prop-1-en-2-yl]-3-(3-methyl-3-prop-1-en-2-ylcyclobutyl)prop-1-en-2-amine is sourced from PubChem (CID 146488739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).