(10E)-3-butan-2-yl-7-ethynyl-9-methyl-4-methylidene-10-prop-2-enylidene-8-[(3Z,6E)-5-propylocta-1,3,6-trien-2-yl]-1,2,6,6a,7,9-hexahydro-3,8-phenanthroline

C34H46N2 — CID 138649940

IUPAC(10E)-3-butan-2-yl-7-ethynyl-9-methyl-4-methylidene-10-prop-2-enylidene-8-[(3Z,6E)-5-propylocta-1,3,6-trien-2-yl]-1,2,6,6a,7,9-hexahydro-3,8-phenanthroline
SMILESC#CC1C2CC=C3C(=C)N(C(C)CC)CCC3=C2/C(=C\C=C)C(C)N1C(=C)/C=C\C(/C=C/C)CCC
InChIInChI=1S/C34H46N2/c1-10-15-28(16-11-2)19-18-25(7)36-27(9)30(17-12-3)34-31-22-23-35(24(6)13-4)26(8)29(31)20-21-32(34)33(36)14-5/h5,10,12,15,17-20,24,27-28,32-33H,3,7-8,11,13,16,21-23H2,1-2,4,6,9H3/b15-10+,19-18-,30-17-
InChIKeyZQWURLIHEXALRC-IDKSCSNNSA-N
MW482.76 g/mol
LogP8.13
Rot. Bonds9

About (10E)-3-butan-2-yl-7-ethynyl-9-methyl-4-methylidene-10-prop-2-enylidene-8-[(3Z,6E)-5-propylocta-1,3,6-trien-2-yl]-1,2,6,6a,7,9-hexahydro-3,8-phenanthroline

(10E)-3-butan-2-yl-7-ethynyl-9-methyl-4-methylidene-10-prop-2-enylidene-8-[(3Z,6E)-5-propylocta-1,3,6-trien-2-yl]-1,2,6,6a,7,9-hexahydro-3,8-phenanthroline (PubChem CID 138649940) has the molecular formula C34H46N2 and a molecular weight of 482.76 g/mol. Its IUPAC name is (10E)-3-butan-2-yl-7-ethynyl-9-methyl-4-methylidene-10-prop-2-enylidene-8-[(3Z,6E)-5-propylocta-1,3,6-trien-2-yl]-1,2,6,6a,7,9-hexahydro-3,8-phenanthroline.

Molecular Properties

Compound Name(10E)-3-butan-2-yl-7-ethynyl-9-methyl-4-methylidene-10-prop-2-enylidene-8-[(3Z,6E)-5-propylocta-1,3,6-trien-2-yl]-1,2,6,6a,7,9-hexahydro-3,8-phenanthroline
PubChem CID138649940
Molecular FormulaC34H46N2
Molecular Weight482.76 g/mol
Exact Mass482.37
IUPAC Name(10E)-3-butan-2-yl-7-ethynyl-9-methyl-4-methylidene-10-prop-2-enylidene-8-[(3Z,6E)-5-propylocta-1,3,6-trien-2-yl]-1,2,6,6a,7,9-hexahydro-3,8-phenanthroline
SMILESC#CC1C2CC=C3C(=C)N(C(C)CC)CCC3=C2/C(=C\C=C)C(C)N1C(=C)/C=C\C(/C=C/C)CCC
InChIInChI=1S/C34H46N2/c1-10-15-28(16-11-2)19-18-25(7)36-27(9)30(17-12-3)34-31-22-23-35(24(6)13-4)26(8)29(31)20-21-32(34)33(36)14-5/h5,10,12,15,17-20,24,27-28,32-33H,3,7-8,11,13,16,21-23H2,1-2,4,6,9H3/b15-10+,19-18-,30-17-
InChIKeyZQWURLIHEXALRC-IDKSCSNNSA-N
XLogP8.13
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.76
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10E)-3-butan-2-yl-7-ethynyl-9-methyl-4-methylidene-10-prop-2-enylidene-8-[(3Z,6E)-5-propylocta-1,3,6-trien-2-yl]-1,2,6,6a,7,9-hexahydro-3,8-phenanthroline?
The IUPAC name of (10E)-3-butan-2-yl-7-ethynyl-9-methyl-4-methylidene-10-prop-2-enylidene-8-[(3Z,6E)-5-propylocta-1,3,6-trien-2-yl]-1,2,6,6a,7,9-hexahydro-3,8-phenanthroline (CID 138649940) is (10E)-3-butan-2-yl-7-ethynyl-9-methyl-4-methylidene-10-prop-2-enylidene-8-[(3Z,6E)-5-propylocta-1,3,6-trien-2-yl]-1,2,6,6a,7,9-hexahydro-3,8-phenanthroline.
What is the SMILES notation for (10E)-3-butan-2-yl-7-ethynyl-9-methyl-4-methylidene-10-prop-2-enylidene-8-[(3Z,6E)-5-propylocta-1,3,6-trien-2-yl]-1,2,6,6a,7,9-hexahydro-3,8-phenanthroline?
The canonical SMILES for (10E)-3-butan-2-yl-7-ethynyl-9-methyl-4-methylidene-10-prop-2-enylidene-8-[(3Z,6E)-5-propylocta-1,3,6-trien-2-yl]-1,2,6,6a,7,9-hexahydro-3,8-phenanthroline is C#CC1C2CC=C3C(=C)N(C(C)CC)CCC3=C2/C(=C\C=C)C(C)N1C(=C)/C=C\C(/C=C/C)CCC.
What is the InChIKey of (10E)-3-butan-2-yl-7-ethynyl-9-methyl-4-methylidene-10-prop-2-enylidene-8-[(3Z,6E)-5-propylocta-1,3,6-trien-2-yl]-1,2,6,6a,7,9-hexahydro-3,8-phenanthroline?
The InChIKey is ZQWURLIHEXALRC-IDKSCSNNSA-N. The full InChI is InChI=1S/C34H46N2/c1-10-15-28(16-11-2)19-18-25(7)36-27(9)30(17-12-3)34-31-22-23-35(24(6)13-4)26(8)29(31)20-21-32(34)33(36)14-5/h5,10,12,15,17-20,24,27-28,32-33H,3,7-8,11,13,16,21-23H2,1-2,4,6,9H3/b15-10+,19-18-,30-17-.
What are the key properties of (10E)-3-butan-2-yl-7-ethynyl-9-methyl-4-methylidene-10-prop-2-enylidene-8-[(3Z,6E)-5-propylocta-1,3,6-trien-2-yl]-1,2,6,6a,7,9-hexahydro-3,8-phenanthroline?
(10E)-3-butan-2-yl-7-ethynyl-9-methyl-4-methylidene-10-prop-2-enylidene-8-[(3Z,6E)-5-propylocta-1,3,6-trien-2-yl]-1,2,6,6a,7,9-hexahydro-3,8-phenanthroline has a molecular weight of 482.76 g/mol, XLogP of 8.13, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-3-butan-2-yl-7-ethynyl-9-methyl-4-methylidene-10-prop-2-enylidene-8-[(3Z,6E)-5-propylocta-1,3,6-trien-2-yl]-1,2,6,6a,7,9-hexahydro-3,8-phenanthroline is sourced from PubChem (CID 138649940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).