6-[(2E)-2-[1,1-dimethyl-3-(2,4,6-trimethylphenyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenta[b]pyrazine-5,7-dione

C32H27N3O2 — CID 155448624

IUPAC6-[(2E)-2-[1,1-dimethyl-3-(2,4,6-trimethylphenyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenta[b]pyrazine-5,7-dione
SMILESCc1cc(C)c(N2/C(=C/C=C3C(=O)c4nccnc4C3=O)C(C)(C)c3c2ccc2ccccc32)c(C)c1
InChIInChI=1S/C32H27N3O2/c1-18-16-19(2)29(20(3)17-18)35-24-12-10-21-8-6-7-9-22(21)26(24)32(4,5)25(35)13-11-23-30(36)27-28(31(23)37)34-15-14-33-27/h6-17H,1-5H3/b25-13+
InChIKeyAJZGEJZRRBZZQO-DHRITJCHSA-N
MW485.59 g/mol
LogP6.87
Rot. Bonds2

About 6-[(2E)-2-[1,1-dimethyl-3-(2,4,6-trimethylphenyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenta[b]pyrazine-5,7-dione

6-[(2E)-2-[1,1-dimethyl-3-(2,4,6-trimethylphenyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenta[b]pyrazine-5,7-dione (PubChem CID 155448624) has the molecular formula C32H27N3O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 6-[(2E)-2-[1,1-dimethyl-3-(2,4,6-trimethylphenyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenta[b]pyrazine-5,7-dione.

Molecular Properties

Compound Name6-[(2E)-2-[1,1-dimethyl-3-(2,4,6-trimethylphenyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenta[b]pyrazine-5,7-dione
PubChem CID155448624
Molecular FormulaC32H27N3O2
Molecular Weight485.59 g/mol
Exact Mass485.21
IUPAC Name6-[(2E)-2-[1,1-dimethyl-3-(2,4,6-trimethylphenyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenta[b]pyrazine-5,7-dione
SMILESCc1cc(C)c(N2/C(=C/C=C3C(=O)c4nccnc4C3=O)C(C)(C)c3c2ccc2ccccc32)c(C)c1
InChIInChI=1S/C32H27N3O2/c1-18-16-19(2)29(20(3)17-18)35-24-12-10-21-8-6-7-9-22(21)26(24)32(4,5)25(35)13-11-23-30(36)27-28(31(23)37)34-15-14-33-27/h6-17H,1-5H3/b25-13+
InChIKeyAJZGEJZRRBZZQO-DHRITJCHSA-N
XLogP6.87
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[1,1-dimethyl-3-(2,4,6-trimethylphenyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenta[b]pyrazine-5,7-dione?
The IUPAC name of 6-[(2E)-2-[1,1-dimethyl-3-(2,4,6-trimethylphenyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenta[b]pyrazine-5,7-dione (CID 155448624) is 6-[(2E)-2-[1,1-dimethyl-3-(2,4,6-trimethylphenyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenta[b]pyrazine-5,7-dione.
What is the SMILES notation for 6-[(2E)-2-[1,1-dimethyl-3-(2,4,6-trimethylphenyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenta[b]pyrazine-5,7-dione?
The canonical SMILES for 6-[(2E)-2-[1,1-dimethyl-3-(2,4,6-trimethylphenyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenta[b]pyrazine-5,7-dione is Cc1cc(C)c(N2/C(=C/C=C3C(=O)c4nccnc4C3=O)C(C)(C)c3c2ccc2ccccc32)c(C)c1.
What is the InChIKey of 6-[(2E)-2-[1,1-dimethyl-3-(2,4,6-trimethylphenyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenta[b]pyrazine-5,7-dione?
The InChIKey is AJZGEJZRRBZZQO-DHRITJCHSA-N. The full InChI is InChI=1S/C32H27N3O2/c1-18-16-19(2)29(20(3)17-18)35-24-12-10-21-8-6-7-9-22(21)26(24)32(4,5)25(35)13-11-23-30(36)27-28(31(23)37)34-15-14-33-27/h6-17H,1-5H3/b25-13+.
What are the key properties of 6-[(2E)-2-[1,1-dimethyl-3-(2,4,6-trimethylphenyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenta[b]pyrazine-5,7-dione?
6-[(2E)-2-[1,1-dimethyl-3-(2,4,6-trimethylphenyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenta[b]pyrazine-5,7-dione has a molecular weight of 485.59 g/mol, XLogP of 6.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[1,1-dimethyl-3-(2,4,6-trimethylphenyl)benzo[e]indol-2-ylidene]ethylidene]cyclopenta[b]pyrazine-5,7-dione is sourced from PubChem (CID 155448624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).