15-[2-(5a,9a-dihydrodibenzofuran-4-yl)propan-2-yl]-8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

C40H40N4O — CID 155034280

IUPAC15-[2-(5a,9a-dihydrodibenzofuran-4-yl)propan-2-yl]-8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESC=CCC1(C)c2ccccc2N2c3nc(C(C)(C)c4cccc5c4OC4C=CC=CC54)cnc3N(c3ccccc3)C2C1(C)C
InChIInChI=1S/C40H40N4O/c1-7-24-40(6)29-20-12-13-22-31(29)44-36-35(43(37(44)39(40,4)5)26-16-9-8-10-17-26)41-25-33(42-36)38(2,3)30-21-15-19-28-27-18-11-14-23-32(27)45-34(28)30/h7-23,25,27,32,37H,1,24H2,2-6H3
InChIKeyLQCQIKJOULNMAS-UHFFFAOYSA-N
MW592.79 g/mol
LogP9.26
Rot. Bonds5

About 15-[2-(5a,9a-dihydrodibenzofuran-4-yl)propan-2-yl]-8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

15-[2-(5a,9a-dihydrodibenzofuran-4-yl)propan-2-yl]-8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (PubChem CID 155034280) has the molecular formula C40H40N4O and a molecular weight of 592.79 g/mol. Its IUPAC name is 15-[2-(5a,9a-dihydrodibenzofuran-4-yl)propan-2-yl]-8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.

Molecular Properties

Compound Name15-[2-(5a,9a-dihydrodibenzofuran-4-yl)propan-2-yl]-8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
PubChem CID155034280
Molecular FormulaC40H40N4O
Molecular Weight592.79 g/mol
Exact Mass592.32
IUPAC Name15-[2-(5a,9a-dihydrodibenzofuran-4-yl)propan-2-yl]-8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESC=CCC1(C)c2ccccc2N2c3nc(C(C)(C)c4cccc5c4OC4C=CC=CC54)cnc3N(c3ccccc3)C2C1(C)C
InChIInChI=1S/C40H40N4O/c1-7-24-40(6)29-20-12-13-22-31(29)44-36-35(43(37(44)39(40,4)5)26-16-9-8-10-17-26)41-25-33(42-36)38(2,3)30-21-15-19-28-27-18-11-14-23-32(27)45-34(28)30/h7-23,25,27,32,37H,1,24H2,2-6H3
InChIKeyLQCQIKJOULNMAS-UHFFFAOYSA-N
XLogP9.26
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.79
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 15-[2-(5a,9a-dihydrodibenzofuran-4-yl)propan-2-yl]-8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[2-(5a,9a-dihydrodibenzofuran-4-yl)propan-2-yl]-8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The IUPAC name of 15-[2-(5a,9a-dihydrodibenzofuran-4-yl)propan-2-yl]-8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (CID 155034280) is 15-[2-(5a,9a-dihydrodibenzofuran-4-yl)propan-2-yl]-8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.
What is the SMILES notation for 15-[2-(5a,9a-dihydrodibenzofuran-4-yl)propan-2-yl]-8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The canonical SMILES for 15-[2-(5a,9a-dihydrodibenzofuran-4-yl)propan-2-yl]-8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is C=CCC1(C)c2ccccc2N2c3nc(C(C)(C)c4cccc5c4OC4C=CC=CC54)cnc3N(c3ccccc3)C2C1(C)C.
What is the InChIKey of 15-[2-(5a,9a-dihydrodibenzofuran-4-yl)propan-2-yl]-8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The InChIKey is LQCQIKJOULNMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N4O/c1-7-24-40(6)29-20-12-13-22-31(29)44-36-35(43(37(44)39(40,4)5)26-16-9-8-10-17-26)41-25-33(42-36)38(2,3)30-21-15-19-28-27-18-11-14-23-32(27)45-34(28)30/h7-23,25,27,32,37H,1,24H2,2-6H3.
What are the key properties of 15-[2-(5a,9a-dihydrodibenzofuran-4-yl)propan-2-yl]-8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
15-[2-(5a,9a-dihydrodibenzofuran-4-yl)propan-2-yl]-8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene has a molecular weight of 592.79 g/mol, XLogP of 9.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[2-(5a,9a-dihydrodibenzofuran-4-yl)propan-2-yl]-8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is sourced from PubChem (CID 155034280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).