(6Z,9Z,28Z,31Z)-19-isocyanoheptatriaconta-6,9,28,31-tetraene

C38H67N — CID 58069893

IUPAC(6Z,9Z,28Z,31Z)-19-isocyanoheptatriaconta-6,9,28,31-tetraene
SMILES[C-]#[N+]C(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C38H67N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(39-3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,38H,4-11,16-17,22-37H2,1-2H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyCNYUIZLNHGWYMK-QYCRHRGJSA-N
MW537.96 g/mol
LogP13.68
Rot. Bonds30

About (6Z,9Z,28Z,31Z)-19-isocyanoheptatriaconta-6,9,28,31-tetraene

(6Z,9Z,28Z,31Z)-19-isocyanoheptatriaconta-6,9,28,31-tetraene (PubChem CID 58069893) has the molecular formula C38H67N and a molecular weight of 537.96 g/mol. Its IUPAC name is (6Z,9Z,28Z,31Z)-19-isocyanoheptatriaconta-6,9,28,31-tetraene.

Molecular Properties

Compound Name(6Z,9Z,28Z,31Z)-19-isocyanoheptatriaconta-6,9,28,31-tetraene
PubChem CID58069893
Molecular FormulaC38H67N
Molecular Weight537.96 g/mol
Exact Mass537.53
IUPAC Name(6Z,9Z,28Z,31Z)-19-isocyanoheptatriaconta-6,9,28,31-tetraene
SMILES[C-]#[N+]C(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C38H67N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(39-3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,38H,4-11,16-17,22-37H2,1-2H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyCNYUIZLNHGWYMK-QYCRHRGJSA-N
XLogP13.68
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.96
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,28Z,31Z)-19-isocyanoheptatriaconta-6,9,28,31-tetraene?
The IUPAC name of (6Z,9Z,28Z,31Z)-19-isocyanoheptatriaconta-6,9,28,31-tetraene (CID 58069893) is (6Z,9Z,28Z,31Z)-19-isocyanoheptatriaconta-6,9,28,31-tetraene.
What is the SMILES notation for (6Z,9Z,28Z,31Z)-19-isocyanoheptatriaconta-6,9,28,31-tetraene?
The canonical SMILES for (6Z,9Z,28Z,31Z)-19-isocyanoheptatriaconta-6,9,28,31-tetraene is [C-]#[N+]C(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of (6Z,9Z,28Z,31Z)-19-isocyanoheptatriaconta-6,9,28,31-tetraene?
The InChIKey is CNYUIZLNHGWYMK-QYCRHRGJSA-N. The full InChI is InChI=1S/C38H67N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38(39-3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,38H,4-11,16-17,22-37H2,1-2H3/b14-12-,15-13-,20-18-,21-19-.
What are the key properties of (6Z,9Z,28Z,31Z)-19-isocyanoheptatriaconta-6,9,28,31-tetraene?
(6Z,9Z,28Z,31Z)-19-isocyanoheptatriaconta-6,9,28,31-tetraene has a molecular weight of 537.96 g/mol, XLogP of 13.68, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,28Z,31Z)-19-isocyanoheptatriaconta-6,9,28,31-tetraene is sourced from PubChem (CID 58069893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).