(9Z)-4,5,14,15-tetrakis(4-methylphenyl)-3,6,13,16-tetrazatricyclo[11.3.0.02,6]hexadeca-1(16),2,4,9,14-pentaene

C40H38N4 — CID 122388803

IUPAC(9Z)-4,5,14,15-tetrakis(4-methylphenyl)-3,6,13,16-tetrazatricyclo[11.3.0.02,6]hexadeca-1(16),2,4,9,14-pentaene
SMILESCc1ccc(-c2nc3n(c2-c2ccc(C)cc2)CC/C=C\CCn2c-3nc(-c3ccc(C)cc3)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C40H38N4/c1-27-9-17-31(18-10-27)35-37(33-21-13-29(3)14-22-33)43-25-7-5-6-8-26-44-38(34-23-15-30(4)16-24-34)36(42-40(44)39(43)41-35)32-19-11-28(2)12-20-32/h5-6,9-24H,7-8,25-26H2,1-4H3/b6-5-
InChIKeyRTKYNMHEDIBMBY-WAYWQWQTSA-N
MW574.77 g/mol
LogP10.00
Rot. Bonds4

About (9Z)-4,5,14,15-tetrakis(4-methylphenyl)-3,6,13,16-tetrazatricyclo[11.3.0.02,6]hexadeca-1(16),2,4,9,14-pentaene

(9Z)-4,5,14,15-tetrakis(4-methylphenyl)-3,6,13,16-tetrazatricyclo[11.3.0.02,6]hexadeca-1(16),2,4,9,14-pentaene (PubChem CID 122388803) has the molecular formula C40H38N4 and a molecular weight of 574.77 g/mol. Its IUPAC name is (9Z)-4,5,14,15-tetrakis(4-methylphenyl)-3,6,13,16-tetrazatricyclo[11.3.0.02,6]hexadeca-1(16),2,4,9,14-pentaene.

Molecular Properties

Compound Name(9Z)-4,5,14,15-tetrakis(4-methylphenyl)-3,6,13,16-tetrazatricyclo[11.3.0.02,6]hexadeca-1(16),2,4,9,14-pentaene
PubChem CID122388803
Molecular FormulaC40H38N4
Molecular Weight574.77 g/mol
Exact Mass574.31
IUPAC Name(9Z)-4,5,14,15-tetrakis(4-methylphenyl)-3,6,13,16-tetrazatricyclo[11.3.0.02,6]hexadeca-1(16),2,4,9,14-pentaene
SMILESCc1ccc(-c2nc3n(c2-c2ccc(C)cc2)CC/C=C\CCn2c-3nc(-c3ccc(C)cc3)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C40H38N4/c1-27-9-17-31(18-10-27)35-37(33-21-13-29(3)14-22-33)43-25-7-5-6-8-26-44-38(34-23-15-30(4)16-24-34)36(42-40(44)39(43)41-35)32-19-11-28(2)12-20-32/h5-6,9-24H,7-8,25-26H2,1-4H3/b6-5-
InChIKeyRTKYNMHEDIBMBY-WAYWQWQTSA-N
XLogP10.00
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (9Z)-4,5,14,15-tetrakis(4-methylphenyl)-3,6,13,16-tetrazatricyclo[11.3.0.02,6]hexadeca-1(16),2,4,9,14-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9Z)-4,5,14,15-tetrakis(4-methylphenyl)-3,6,13,16-tetrazatricyclo[11.3.0.02,6]hexadeca-1(16),2,4,9,14-pentaene?
The IUPAC name of (9Z)-4,5,14,15-tetrakis(4-methylphenyl)-3,6,13,16-tetrazatricyclo[11.3.0.02,6]hexadeca-1(16),2,4,9,14-pentaene (CID 122388803) is (9Z)-4,5,14,15-tetrakis(4-methylphenyl)-3,6,13,16-tetrazatricyclo[11.3.0.02,6]hexadeca-1(16),2,4,9,14-pentaene.
What is the SMILES notation for (9Z)-4,5,14,15-tetrakis(4-methylphenyl)-3,6,13,16-tetrazatricyclo[11.3.0.02,6]hexadeca-1(16),2,4,9,14-pentaene?
The canonical SMILES for (9Z)-4,5,14,15-tetrakis(4-methylphenyl)-3,6,13,16-tetrazatricyclo[11.3.0.02,6]hexadeca-1(16),2,4,9,14-pentaene is Cc1ccc(-c2nc3n(c2-c2ccc(C)cc2)CC/C=C\CCn2c-3nc(-c3ccc(C)cc3)c2-c2ccc(C)cc2)cc1.
What is the InChIKey of (9Z)-4,5,14,15-tetrakis(4-methylphenyl)-3,6,13,16-tetrazatricyclo[11.3.0.02,6]hexadeca-1(16),2,4,9,14-pentaene?
The InChIKey is RTKYNMHEDIBMBY-WAYWQWQTSA-N. The full InChI is InChI=1S/C40H38N4/c1-27-9-17-31(18-10-27)35-37(33-21-13-29(3)14-22-33)43-25-7-5-6-8-26-44-38(34-23-15-30(4)16-24-34)36(42-40(44)39(43)41-35)32-19-11-28(2)12-20-32/h5-6,9-24H,7-8,25-26H2,1-4H3/b6-5-.
What are the key properties of (9Z)-4,5,14,15-tetrakis(4-methylphenyl)-3,6,13,16-tetrazatricyclo[11.3.0.02,6]hexadeca-1(16),2,4,9,14-pentaene?
(9Z)-4,5,14,15-tetrakis(4-methylphenyl)-3,6,13,16-tetrazatricyclo[11.3.0.02,6]hexadeca-1(16),2,4,9,14-pentaene has a molecular weight of 574.77 g/mol, XLogP of 10.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-4,5,14,15-tetrakis(4-methylphenyl)-3,6,13,16-tetrazatricyclo[11.3.0.02,6]hexadeca-1(16),2,4,9,14-pentaene is sourced from PubChem (CID 122388803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).