(4Z,6Z,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,19,21-pentaene

C32H50N2 — CID 162908492

IUPAC(4Z,6Z,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,19,21-pentaene
SMILESC1=C2CCCC/C=C\C=C/CCN3CC[C@H]4[C@H](CCCCCC/C=C\C=C/CCN(C2)C[C@H]14)C3
InChIInChI=1S/C32H50N2/c1-2-5-10-14-18-23-34-26-29-19-15-11-7-4-6-9-13-17-22-33-24-21-32(31(25-29)28-34)30(27-33)20-16-12-8-3-1/h2,4-6,9-10,13-14,25,30-32H,1,3,7-8,11-12,15-24,26-28H2/b5-2-,6-4-,13-9-,14-10-/t30-,31+,32+/m1/s1
InChIKeyOSSGGGFRLPXFJV-BCWIHEKXSA-N
MW462.77 g/mol
LogP7.72
Rot. Bonds

About (4Z,6Z,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,19,21-pentaene

(4Z,6Z,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,19,21-pentaene (PubChem CID 162908492) has the molecular formula C32H50N2 and a molecular weight of 462.77 g/mol. Its IUPAC name is (4Z,6Z,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,19,21-pentaene.

Molecular Properties

Compound Name(4Z,6Z,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,19,21-pentaene
PubChem CID162908492
Molecular FormulaC32H50N2
Molecular Weight462.77 g/mol
Exact Mass462.40
IUPAC Name(4Z,6Z,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,19,21-pentaene
SMILESC1=C2CCCC/C=C\C=C/CCN3CC[C@H]4[C@H](CCCCCC/C=C\C=C/CCN(C2)C[C@H]14)C3
InChIInChI=1S/C32H50N2/c1-2-5-10-14-18-23-34-26-29-19-15-11-7-4-6-9-13-17-22-33-24-21-32(31(25-29)28-34)30(27-33)20-16-12-8-3-1/h2,4-6,9-10,13-14,25,30-32H,1,3,7-8,11-12,15-24,26-28H2/b5-2-,6-4-,13-9-,14-10-/t30-,31+,32+/m1/s1
InChIKeyOSSGGGFRLPXFJV-BCWIHEKXSA-N
XLogP7.72
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.77
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4Z,6Z,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,19,21-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z,6Z,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,19,21-pentaene?
The IUPAC name of (4Z,6Z,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,19,21-pentaene (CID 162908492) is (4Z,6Z,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,19,21-pentaene.
What is the SMILES notation for (4Z,6Z,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,19,21-pentaene?
The canonical SMILES for (4Z,6Z,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,19,21-pentaene is C1=C2CCCC/C=C\C=C/CCN3CC[C@H]4[C@H](CCCCCC/C=C\C=C/CCN(C2)C[C@H]14)C3.
What is the InChIKey of (4Z,6Z,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,19,21-pentaene?
The InChIKey is OSSGGGFRLPXFJV-BCWIHEKXSA-N. The full InChI is InChI=1S/C32H50N2/c1-2-5-10-14-18-23-34-26-29-19-15-11-7-4-6-9-13-17-22-33-24-21-32(31(25-29)28-34)30(27-33)20-16-12-8-3-1/h2,4-6,9-10,13-14,25,30-32H,1,3,7-8,11-12,15-24,26-28H2/b5-2-,6-4-,13-9-,14-10-/t30-,31+,32+/m1/s1.
What are the key properties of (4Z,6Z,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,19,21-pentaene?
(4Z,6Z,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,19,21-pentaene has a molecular weight of 462.77 g/mol, XLogP of 7.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,19,21-pentaene is sourced from PubChem (CID 162908492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).