CID 177405612

C27H39N3 — CID 177405612

IUPAC—
SMILESCc1cc(C)c(/N=C(/N2[C]N(C34CC5CC(CC(C5)C3)C4)CC2)C(C)(C)C)c(C)c1
InChIInChI=1S/C27H39N3/c1-18-9-19(2)24(20(3)10-18)28-25(26(4,5)6)29-7-8-30(17-29)27-14-21-11-22(15-27)13-23(12-21)16-27/h9-10,21-23H,7-8,11-16H2,1-6H3/b28-25+
InChIKeyIFZOPSHWUQCSPR-AZPGRJICSA-N
MW405.63 g/mol
LogP6.27
Rot. Bonds2

About CID 177405612

CID 177405612 (PubChem CID 177405612) has the molecular formula C27H39N3 and a molecular weight of 405.63 g/mol.

Molecular Properties

Compound NameCID 177405612
PubChem CID177405612
Molecular FormulaC27H39N3
Molecular Weight405.63 g/mol
Exact Mass405.31
IUPAC Name—
SMILESCc1cc(C)c(/N=C(/N2[C]N(C34CC5CC(CC(C5)C3)C4)CC2)C(C)(C)C)c(C)c1
InChIInChI=1S/C27H39N3/c1-18-9-19(2)24(20(3)10-18)28-25(26(4,5)6)29-7-8-30(17-29)27-14-21-11-22(15-27)13-23(12-21)16-27/h9-10,21-23H,7-8,11-16H2,1-6H3/b28-25+
InChIKeyIFZOPSHWUQCSPR-AZPGRJICSA-N
XLogP6.27
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.63
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177405612?
The IUPAC name of CID 177405612 (CID 177405612) is not available.
What is the SMILES notation for CID 177405612?
The canonical SMILES for CID 177405612 is Cc1cc(C)c(/N=C(/N2[C]N(C34CC5CC(CC(C5)C3)C4)CC2)C(C)(C)C)c(C)c1.
What is the InChIKey of CID 177405612?
The InChIKey is IFZOPSHWUQCSPR-AZPGRJICSA-N. The full InChI is InChI=1S/C27H39N3/c1-18-9-19(2)24(20(3)10-18)28-25(26(4,5)6)29-7-8-30(17-29)27-14-21-11-22(15-27)13-23(12-21)16-27/h9-10,21-23H,7-8,11-16H2,1-6H3/b28-25+.
What are the key properties of CID 177405612?
CID 177405612 has a molecular weight of 405.63 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177405612 is sourced from PubChem (CID 177405612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).