6,13-bis(2-cyclopenta-1,3-dien-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C36H22N2O4 — CID 71088190

IUPAC6,13-bis(2-cyclopenta-1,3-dien-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccccc1C1=CC=CC1)C(=O)N(c1ccccc1C1=CC=CC1)C3=O
InChIInChI=1S/C36H22N2O4/c39-33-25-17-19-27-32-28(36(42)38(35(27)41)30-16-8-6-14-24(30)22-11-3-4-12-22)20-18-26(31(25)32)34(40)37(33)29-15-7-5-13-23(29)21-9-1-2-10-21/h1-9,11,13-20H,10,12H2
InChIKeyBWYYUESURMPUML-UHFFFAOYSA-N
MW546.58 g/mol
LogP7.13
Rot. Bonds4

About 6,13-bis(2-cyclopenta-1,3-dien-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6,13-bis(2-cyclopenta-1,3-dien-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 71088190) has the molecular formula C36H22N2O4 and a molecular weight of 546.58 g/mol. Its IUPAC name is 6,13-bis(2-cyclopenta-1,3-dien-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6,13-bis(2-cyclopenta-1,3-dien-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID71088190
Molecular FormulaC36H22N2O4
Molecular Weight546.58 g/mol
Exact Mass546.16
IUPAC Name6,13-bis(2-cyclopenta-1,3-dien-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccccc1C1=CC=CC1)C(=O)N(c1ccccc1C1=CC=CC1)C3=O
InChIInChI=1S/C36H22N2O4/c39-33-25-17-19-27-32-28(36(42)38(35(27)41)30-16-8-6-14-24(30)22-11-3-4-12-22)20-18-26(31(25)32)34(40)37(33)29-15-7-5-13-23(29)21-9-1-2-10-21/h1-9,11,13-20H,10,12H2
InChIKeyBWYYUESURMPUML-UHFFFAOYSA-N
XLogP7.13
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,13-bis(2-cyclopenta-1,3-dien-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis(2-cyclopenta-1,3-dien-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6,13-bis(2-cyclopenta-1,3-dien-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 71088190) is 6,13-bis(2-cyclopenta-1,3-dien-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6,13-bis(2-cyclopenta-1,3-dien-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6,13-bis(2-cyclopenta-1,3-dien-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccccc1C1=CC=CC1)C(=O)N(c1ccccc1C1=CC=CC1)C3=O.
What is the InChIKey of 6,13-bis(2-cyclopenta-1,3-dien-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is BWYYUESURMPUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2O4/c39-33-25-17-19-27-32-28(36(42)38(35(27)41)30-16-8-6-14-24(30)22-11-3-4-12-22)20-18-26(31(25)32)34(40)37(33)29-15-7-5-13-23(29)21-9-1-2-10-21/h1-9,11,13-20H,10,12H2.
What are the key properties of 6,13-bis(2-cyclopenta-1,3-dien-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6,13-bis(2-cyclopenta-1,3-dien-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 546.58 g/mol, XLogP of 7.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(2-cyclopenta-1,3-dien-1-ylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 71088190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).