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

C32H56N2 — CID 5469974

IUPAC(6Z,12S,14S,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,21-diene
SMILESC1=C\CCCCN2C[C@H]3CCCC/C=C\CCCCN4CC[C@@H]([C@H](CCCCCC/1)C4)[C@H](C3)C2
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/h2,4-6,29-32H,1,3,7-28H2/b5-2-,6-4-/t29-,30+,31+,32-/m0/s1
InChIKeyJANRLKRLOULGGB-MRYHGRHFSA-N
MW468.81 g/mol
LogP8.24
Rot. Bonds

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

(6Z,12S,14S,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,21-diene (PubChem CID 5469974) has the molecular formula C32H56N2 and a molecular weight of 468.81 g/mol. Its IUPAC name is (6Z,12S,14S,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,21-diene.

Molecular Properties

Compound Name(6Z,12S,14S,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,21-diene
PubChem CID5469974
Molecular FormulaC32H56N2
Molecular Weight468.81 g/mol
Exact Mass468.44
IUPAC Name(6Z,12S,14S,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,21-diene
SMILESC1=C\CCCCN2C[C@H]3CCCC/C=C\CCCCN4CC[C@@H]([C@H](CCCCCC/1)C4)[C@H](C3)C2
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/h2,4-6,29-32H,1,3,7-28H2/b5-2-,6-4-/t29-,30+,31+,32-/m0/s1
InChIKeyJANRLKRLOULGGB-MRYHGRHFSA-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 (6Z,12S,14S,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,21-diene?
The IUPAC name of (6Z,12S,14S,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,21-diene (CID 5469974) is (6Z,12S,14S,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,21-diene.
What is the SMILES notation for (6Z,12S,14S,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,21-diene?
The canonical SMILES for (6Z,12S,14S,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,21-diene is C1=C\CCCCN2C[C@H]3CCCC/C=C\CCCCN4CC[C@@H]([C@H](CCCCCC/1)C4)[C@H](C3)C2.
What is the InChIKey of (6Z,12S,14S,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,21-diene?
The InChIKey is JANRLKRLOULGGB-MRYHGRHFSA-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/h2,4-6,29-32H,1,3,7-28H2/b5-2-,6-4-/t29-,30+,31+,32-/m0/s1.
What are the key properties of (6Z,12S,14S,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,21-diene?
(6Z,12S,14S,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,21-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 (6Z,12S,14S,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,21-diene is sourced from PubChem (CID 5469974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).