2-[deuterio-[5-[10-[5-[deuterio-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furan-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C45H23NO6S2 — CID 176850751

IUPAC2-[deuterio-[5-[10-[5-[deuterio-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furan-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILES[2H]C(=C1C(=O)c2cc3ccccc3cc2C1=O)c1ccc(-c2cc3c(s2)c2sc(-c4ccc(C([2H])=C5C(=O)c6cc7ccccc7cc6C5=O)o4)cc2n3C)o1
InChIInChI=1S/C45H23NO6S2/c1-46-34-20-38(36-12-10-26(51-36)18-32-40(47)28-14-22-6-2-3-7-23(22)15-29(28)41(32)48)53-44(34)45-35(46)21-39(54-45)37-13-11-27(52-37)19-33-42(49)30-16-24-8-4-5-9-25(24)17-31(30)43(33)50/h2-21H,1H3/i18D,19D
InChIKeyNQRDWMMTYOXMPT-JFMTYWEJSA-N
MW739.83 g/mol
LogP11.21
Rot. Bonds4

About 2-[deuterio-[5-[10-[5-[deuterio-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furan-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[deuterio-[5-[10-[5-[deuterio-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furan-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 176850751) has the molecular formula C45H23NO6S2 and a molecular weight of 739.83 g/mol. Its IUPAC name is 2-[deuterio-[5-[10-[5-[deuterio-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furan-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[deuterio-[5-[10-[5-[deuterio-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furan-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID176850751
Molecular FormulaC45H23NO6S2
Molecular Weight739.83 g/mol
Exact Mass739.11
IUPAC Name2-[deuterio-[5-[10-[5-[deuterio-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furan-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILES[2H]C(=C1C(=O)c2cc3ccccc3cc2C1=O)c1ccc(-c2cc3c(s2)c2sc(-c4ccc(C([2H])=C5C(=O)c6cc7ccccc7cc6C5=O)o4)cc2n3C)o1
InChIInChI=1S/C45H23NO6S2/c1-46-34-20-38(36-12-10-26(51-36)18-32-40(47)28-14-22-6-2-3-7-23(22)15-29(28)41(32)48)53-44(34)45-35(46)21-39(54-45)37-13-11-27(52-37)19-33-42(49)30-16-24-8-4-5-9-25(24)17-31(30)43(33)50/h2-21H,1H3/i18D,19D
InChIKeyNQRDWMMTYOXMPT-JFMTYWEJSA-N
XLogP11.21
TPSA99.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.83
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze 2-[deuterio-[5-[10-[5-[deuterio-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furan-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[deuterio-[5-[10-[5-[deuterio-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furan-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[deuterio-[5-[10-[5-[deuterio-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furan-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 176850751) is 2-[deuterio-[5-[10-[5-[deuterio-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furan-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[deuterio-[5-[10-[5-[deuterio-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furan-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[deuterio-[5-[10-[5-[deuterio-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furan-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is [2H]C(=C1C(=O)c2cc3ccccc3cc2C1=O)c1ccc(-c2cc3c(s2)c2sc(-c4ccc(C([2H])=C5C(=O)c6cc7ccccc7cc6C5=O)o4)cc2n3C)o1.
What is the InChIKey of 2-[deuterio-[5-[10-[5-[deuterio-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furan-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is NQRDWMMTYOXMPT-JFMTYWEJSA-N. The full InChI is InChI=1S/C45H23NO6S2/c1-46-34-20-38(36-12-10-26(51-36)18-32-40(47)28-14-22-6-2-3-7-23(22)15-29(28)41(32)48)53-44(34)45-35(46)21-39(54-45)37-13-11-27(52-37)19-33-42(49)30-16-24-8-4-5-9-25(24)17-31(30)43(33)50/h2-21H,1H3/i18D,19D.
What are the key properties of 2-[deuterio-[5-[10-[5-[deuterio-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furan-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[deuterio-[5-[10-[5-[deuterio-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furan-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 739.83 g/mol, XLogP of 11.21, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[deuterio-[5-[10-[5-[deuterio-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]furan-2-yl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 176850751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).