2-[(7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-ylidene)amino]-2-methylpropan-1-ol

C31H33N3O — CID 3770419

IUPAC2-[(7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-ylidene)amino]-2-methylpropan-1-ol
SMILESCC(C)(CO)/N=C1\C=CC2=NC34CCCCC3C(c3ccccc3)C=C(c3ccccc3)N4C2=C1
InChIInChI=1S/C31H33N3O/c1-30(2,21-35)32-24-16-17-27-29(19-24)34-28(23-13-7-4-8-14-23)20-25(22-11-5-3-6-12-22)26-15-9-10-18-31(26,34)33-27/h3-8,11-14,16-17,19-20,25-26,35H,9-10,15,18,21H2,1-2H3/b32-24+
InChIKeyJKGGCHDSQXCXHZ-FEZSWGLMSA-N
MW463.63 g/mol
LogP6.13
Rot. Bonds4

About 2-[(7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-ylidene)amino]-2-methylpropan-1-ol

2-[(7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-ylidene)amino]-2-methylpropan-1-ol (PubChem CID 3770419) has the molecular formula C31H33N3O and a molecular weight of 463.63 g/mol. Its IUPAC name is 2-[(7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-ylidene)amino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[(7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-ylidene)amino]-2-methylpropan-1-ol
PubChem CID3770419
Molecular FormulaC31H33N3O
Molecular Weight463.63 g/mol
Exact Mass463.26
IUPAC Name2-[(7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-ylidene)amino]-2-methylpropan-1-ol
SMILESCC(C)(CO)/N=C1\C=CC2=NC34CCCCC3C(c3ccccc3)C=C(c3ccccc3)N4C2=C1
InChIInChI=1S/C31H33N3O/c1-30(2,21-35)32-24-16-17-27-29(19-24)34-28(23-13-7-4-8-14-23)20-25(22-11-5-3-6-12-22)26-15-9-10-18-31(26,34)33-27/h3-8,11-14,16-17,19-20,25-26,35H,9-10,15,18,21H2,1-2H3/b32-24+
InChIKeyJKGGCHDSQXCXHZ-FEZSWGLMSA-N
XLogP6.13
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-ylidene)amino]-2-methylpropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-ylidene)amino]-2-methylpropan-1-ol?
The IUPAC name of 2-[(7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-ylidene)amino]-2-methylpropan-1-ol (CID 3770419) is 2-[(7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-ylidene)amino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[(7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-ylidene)amino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[(7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-ylidene)amino]-2-methylpropan-1-ol is CC(C)(CO)/N=C1\C=CC2=NC34CCCCC3C(c3ccccc3)C=C(c3ccccc3)N4C2=C1.
What is the InChIKey of 2-[(7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-ylidene)amino]-2-methylpropan-1-ol?
The InChIKey is JKGGCHDSQXCXHZ-FEZSWGLMSA-N. The full InChI is InChI=1S/C31H33N3O/c1-30(2,21-35)32-24-16-17-27-29(19-24)34-28(23-13-7-4-8-14-23)20-25(22-11-5-3-6-12-22)26-15-9-10-18-31(26,34)33-27/h3-8,11-14,16-17,19-20,25-26,35H,9-10,15,18,21H2,1-2H3/b32-24+.
What are the key properties of 2-[(7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-ylidene)amino]-2-methylpropan-1-ol?
2-[(7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-ylidene)amino]-2-methylpropan-1-ol has a molecular weight of 463.63 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,9-diphenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-ylidene)amino]-2-methylpropan-1-ol is sourced from PubChem (CID 3770419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).