2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

C35H24N2O3 — CID 146554669

IUPAC2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCCn1c(C=C2C(=O)c3cc4ccccc4cc3C2=O)cc2oc3c(c21)Cc1ccccc1N3c1ccccc1
InChIInChI=1S/C35H24N2O3/c1-2-36-25(19-29-33(38)26-16-21-10-6-7-11-22(21)17-27(26)34(29)39)20-31-32(36)28-18-23-12-8-9-15-30(23)37(35(28)40-31)24-13-4-3-5-14-24/h3-17,19-20H,2,18H2,1H3
InChIKeyGPCIPFIXNSUOFG-UHFFFAOYSA-N
MW520.59 g/mol
LogP8.24
Rot. Bonds3

About 2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 146554669) has the molecular formula C35H24N2O3 and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID146554669
Molecular FormulaC35H24N2O3
Molecular Weight520.59 g/mol
Exact Mass520.18
IUPAC Name2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCCn1c(C=C2C(=O)c3cc4ccccc4cc3C2=O)cc2oc3c(c21)Cc1ccccc1N3c1ccccc1
InChIInChI=1S/C35H24N2O3/c1-2-36-25(19-29-33(38)26-16-21-10-6-7-11-22(21)17-27(26)34(29)39)20-31-32(36)28-18-23-12-8-9-15-30(23)37(35(28)40-31)24-13-4-3-5-14-24/h3-17,19-20H,2,18H2,1H3
InChIKeyGPCIPFIXNSUOFG-UHFFFAOYSA-N
XLogP8.24
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 146554669) is 2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is CCn1c(C=C2C(=O)c3cc4ccccc4cc3C2=O)cc2oc3c(c21)Cc1ccccc1N3c1ccccc1.
What is the InChIKey of 2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is GPCIPFIXNSUOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N2O3/c1-2-36-25(19-29-33(38)26-16-21-10-6-7-11-22(21)17-27(26)34(29)39)20-31-32(36)28-18-23-12-8-9-15-30(23)37(35(28)40-31)24-13-4-3-5-14-24/h3-17,19-20H,2,18H2,1H3.
What are the key properties of 2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 520.59 g/mol, XLogP of 8.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12-ethyl-2-phenyl-16-oxa-2,12-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11(15),13-hexaen-13-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 146554669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).