2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

C39H22N2O2 — CID 138551597

IUPAC2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2ccc3c4c(cccc24)-c2ncccc2N3c2cccc3ccccc23)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C39H22N2O2/c42-38-30-20-24-9-1-2-10-25(24)21-31(30)39(43)32(38)22-26-17-18-34-36-28(26)13-6-14-29(36)37-35(16-7-19-40-37)41(34)33-15-5-11-23-8-3-4-12-27(23)33/h1-22H
InChIKeyDHBCVFMYERBGSD-UHFFFAOYSA-N
MW550.62 g/mol
LogP9.45
Rot. Bonds2

About 2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 138551597) has the molecular formula C39H22N2O2 and a molecular weight of 550.62 g/mol. Its IUPAC name is 2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID138551597
Molecular FormulaC39H22N2O2
Molecular Weight550.62 g/mol
Exact Mass550.17
IUPAC Name2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESO=C1C(=Cc2ccc3c4c(cccc24)-c2ncccc2N3c2cccc3ccccc23)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C39H22N2O2/c42-38-30-20-24-9-1-2-10-25(24)21-31(30)39(43)32(38)22-26-17-18-34-36-28(26)13-6-14-29(36)37-35(16-7-19-40-37)41(34)33-15-5-11-23-8-3-4-12-27(23)33/h1-22H
InChIKeyDHBCVFMYERBGSD-UHFFFAOYSA-N
XLogP9.45
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 138551597) is 2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2ccc3c4c(cccc24)-c2ncccc2N3c2cccc3ccccc23)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is DHBCVFMYERBGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N2O2/c42-38-30-20-24-9-1-2-10-25(24)21-31(30)39(43)32(38)22-26-17-18-34-36-28(26)13-6-14-29(36)37-35(16-7-19-40-37)41(34)33-15-5-11-23-8-3-4-12-27(23)33/h1-22H.
What are the key properties of 2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 550.62 g/mol, XLogP of 9.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-naphthalen-1-yl-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 138551597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).