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

C32H56N2 — CID 10863630

IUPAC(4Z,12S,14S,21Z,29R,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,21-diene
SMILESC1=C\CCN2CC[C@@H]3[C@@H]4C[C@H](CCCCCC/1)CN(CCCC/C=C\CCCCCC[C@H]3C2)C4
InChIInChI=1S/C32H56N2/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/h2,5,9,13,29-32H,1,3-4,6-8,10-12,14-28H2/b5-2-,13-9-/t29-,30-,31+,32-/m0/s1
InChIKeyYWSKQTXNGIVXSX-DPAPYEBCSA-N
MW468.81 g/mol
LogP8.24
Rot. Bonds

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

(4Z,12S,14S,21Z,29R,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,21-diene (PubChem CID 10863630) has the molecular formula C32H56N2 and a molecular weight of 468.81 g/mol. Its IUPAC name is (4Z,12S,14S,21Z,29R,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,21-diene.

Molecular Properties

Compound Name(4Z,12S,14S,21Z,29R,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,21-diene
PubChem CID10863630
Molecular FormulaC32H56N2
Molecular Weight468.81 g/mol
Exact Mass468.44
IUPAC Name(4Z,12S,14S,21Z,29R,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,21-diene
SMILESC1=C\CCN2CC[C@@H]3[C@@H]4C[C@H](CCCCCC/1)CN(CCCC/C=C\CCCCCC[C@H]3C2)C4
InChIInChI=1S/C32H56N2/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/h2,5,9,13,29-32H,1,3-4,6-8,10-12,14-28H2/b5-2-,13-9-/t29-,30-,31+,32-/m0/s1
InChIKeyYWSKQTXNGIVXSX-DPAPYEBCSA-N
XLogP8.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.81
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,12S,14S,21Z,29R,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,21-diene?
The IUPAC name of (4Z,12S,14S,21Z,29R,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,21-diene (CID 10863630) is (4Z,12S,14S,21Z,29R,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,21-diene.
What is the SMILES notation for (4Z,12S,14S,21Z,29R,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,21-diene?
The canonical SMILES for (4Z,12S,14S,21Z,29R,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,21-diene is C1=C\CCN2CC[C@@H]3[C@@H]4C[C@H](CCCCCC/1)CN(CCCC/C=C\CCCCCC[C@H]3C2)C4.
What is the InChIKey of (4Z,12S,14S,21Z,29R,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,21-diene?
The InChIKey is YWSKQTXNGIVXSX-DPAPYEBCSA-N. The full InChI is InChI=1S/C32H56N2/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/h2,5,9,13,29-32H,1,3-4,6-8,10-12,14-28H2/b5-2-,13-9-/t29-,30-,31+,32-/m0/s1.
What are the key properties of (4Z,12S,14S,21Z,29R,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,21-diene?
(4Z,12S,14S,21Z,29R,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,21-diene has a molecular weight of 468.81 g/mol, XLogP of 8.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,12S,14S,21Z,29R,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,21-diene is sourced from PubChem (CID 10863630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).