5,12,21,28-tetrazaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene

C38H66N4 — CID 76745192

IUPAC5,12,21,28-tetrazaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene
SMILESC1=CC2CCN(CC2)CC2CCC(CC2)CN2CCC(CC2)C2CCN(CC2)CC2CCC(CC2)CN2CCC1CC2
InChIInChI=1S/C38H66N4/c1-2-32-13-21-40(22-14-32)28-34-5-9-36(10-6-34)30-42-25-17-38(18-26-42)37-15-23-41(24-16-37)29-35-7-3-33(4-8-35)27-39-19-11-31(1)12-20-39/h1-2,31-38H,3-30H2
InChIKeyBIFCDQXDPNXALI-UHFFFAOYSA-N
MW578.97 g/mol
LogP7.02
Rot. Bonds

About 5,12,21,28-tetrazaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene

5,12,21,28-tetrazaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene (PubChem CID 76745192) has the molecular formula C38H66N4 and a molecular weight of 578.97 g/mol. Its IUPAC name is 5,12,21,28-tetrazaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene.

Molecular Properties

Compound Name5,12,21,28-tetrazaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene
PubChem CID76745192
Molecular FormulaC38H66N4
Molecular Weight578.97 g/mol
Exact Mass578.53
IUPAC Name5,12,21,28-tetrazaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene
SMILESC1=CC2CCN(CC2)CC2CCC(CC2)CN2CCC(CC2)C2CCN(CC2)CC2CCC(CC2)CN2CCC1CC2
InChIInChI=1S/C38H66N4/c1-2-32-13-21-40(22-14-32)28-34-5-9-36(10-6-34)30-42-25-17-38(18-26-42)37-15-23-41(24-16-37)29-35-7-3-33(4-8-35)27-39-19-11-31(1)12-20-39/h1-2,31-38H,3-30H2
InChIKeyBIFCDQXDPNXALI-UHFFFAOYSA-N
XLogP7.02
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.97
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5,12,21,28-tetrazaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene?
The IUPAC name of 5,12,21,28-tetrazaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene (CID 76745192) is 5,12,21,28-tetrazaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene.
What is the SMILES notation for 5,12,21,28-tetrazaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene?
The canonical SMILES for 5,12,21,28-tetrazaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene is C1=CC2CCN(CC2)CC2CCC(CC2)CN2CCC(CC2)C2CCN(CC2)CC2CCC(CC2)CN2CCC1CC2.
What is the InChIKey of 5,12,21,28-tetrazaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene?
The InChIKey is BIFCDQXDPNXALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66N4/c1-2-32-13-21-40(22-14-32)28-34-5-9-36(10-6-34)30-42-25-17-38(18-26-42)37-15-23-41(24-16-37)29-35-7-3-33(4-8-35)27-39-19-11-31(1)12-20-39/h1-2,31-38H,3-30H2.
What are the key properties of 5,12,21,28-tetrazaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene?
5,12,21,28-tetrazaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene has a molecular weight of 578.97 g/mol, XLogP of 7.02, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12,21,28-tetrazaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene is sourced from PubChem (CID 76745192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).