2-[[9,9-di(propan-2-yl)-10-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C42H39NO2 — CID 155430014

IUPAC2-[[9,9-di(propan-2-yl)-10-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCc1cc(C)c(N2c3ccccc3C(C(C)C)(C(C)C)c3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc32)c(C)c1
InChIInChI=1S/C42H39NO2/c1-24(2)42(25(3)4)35-14-10-11-15-37(35)43(39-27(6)18-26(5)19-28(39)7)38-17-16-29(21-36(38)42)20-34-40(44)32-22-30-12-8-9-13-31(30)23-33(32)41(34)45/h8-25H,1-7H3
InChIKeyJVDVCQASCJQZAQ-UHFFFAOYSA-N
MW589.78 g/mol
LogP10.61
Rot. Bonds4

About 2-[[9,9-di(propan-2-yl)-10-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[9,9-di(propan-2-yl)-10-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 155430014) has the molecular formula C42H39NO2 and a molecular weight of 589.78 g/mol. Its IUPAC name is 2-[[9,9-di(propan-2-yl)-10-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[9,9-di(propan-2-yl)-10-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID155430014
Molecular FormulaC42H39NO2
Molecular Weight589.78 g/mol
Exact Mass589.30
IUPAC Name2-[[9,9-di(propan-2-yl)-10-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCc1cc(C)c(N2c3ccccc3C(C(C)C)(C(C)C)c3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc32)c(C)c1
InChIInChI=1S/C42H39NO2/c1-24(2)42(25(3)4)35-14-10-11-15-37(35)43(39-27(6)18-26(5)19-28(39)7)38-17-16-29(21-36(38)42)20-34-40(44)32-22-30-12-8-9-13-31(30)23-33(32)41(34)45/h8-25H,1-7H3
InChIKeyJVDVCQASCJQZAQ-UHFFFAOYSA-N
XLogP10.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'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 2-[[9,9-di(propan-2-yl)-10-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[9,9-di(propan-2-yl)-10-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 155430014) is 2-[[9,9-di(propan-2-yl)-10-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[9,9-di(propan-2-yl)-10-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[9,9-di(propan-2-yl)-10-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cc1cc(C)c(N2c3ccccc3C(C(C)C)(C(C)C)c3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc32)c(C)c1.
What is the InChIKey of 2-[[9,9-di(propan-2-yl)-10-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is JVDVCQASCJQZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39NO2/c1-24(2)42(25(3)4)35-14-10-11-15-37(35)43(39-27(6)18-26(5)19-28(39)7)38-17-16-29(21-36(38)42)20-34-40(44)32-22-30-12-8-9-13-31(30)23-33(32)41(34)45/h8-25H,1-7H3.
What are the key properties of 2-[[9,9-di(propan-2-yl)-10-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[9,9-di(propan-2-yl)-10-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 589.78 g/mol, XLogP of 10.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9,9-di(propan-2-yl)-10-(2,4,6-trimethylphenyl)acridin-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 155430014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).