bis[4-(9-acetyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)phenyl] hydrogen phosphate

C44H35N4O10P — CID 11072844

IUPACbis[4-(9-acetyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)phenyl] hydrogen phosphate
SMILESCC(=O)n1c2c(c3ccccc31)CC1C(=O)N(c3ccc(OP(=O)(O)Oc4ccc(N5C(=O)C6Cc7c(n(C(C)=O)c8ccccc78)CC6C5=O)cc4)cc3)C(=O)C1C2
InChIInChI=1S/C44H35N4O10P/c1-23(49)45-37-9-5-3-7-29(37)31-19-33-35(21-39(31)45)43(53)47(41(33)51)25-11-15-27(16-12-25)57-59(55,56)58-28-17-13-26(14-18-28)48-42(52)34-20-32-30-8-4-6-10-38(30)46(24(2)50)40(32)22-36(34)44(48)54/h3-18,33-36H,19-22H2,1-2H3,(H,55,56)
InChIKeyOPEQOWVKFRKDOX-UHFFFAOYSA-N
MW810.76 g/mol
LogP6.28
Rot. Bonds6

About bis[4-(9-acetyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)phenyl] hydrogen phosphate

bis[4-(9-acetyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)phenyl] hydrogen phosphate (PubChem CID 11072844) has the molecular formula C44H35N4O10P and a molecular weight of 810.76 g/mol. Its IUPAC name is bis[4-(9-acetyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)phenyl] hydrogen phosphate.

Molecular Properties

Compound Namebis[4-(9-acetyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)phenyl] hydrogen phosphate
PubChem CID11072844
Molecular FormulaC44H35N4O10P
Molecular Weight810.76 g/mol
Exact Mass810.21
IUPAC Namebis[4-(9-acetyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)phenyl] hydrogen phosphate
SMILESCC(=O)n1c2c(c3ccccc31)CC1C(=O)N(c3ccc(OP(=O)(O)Oc4ccc(N5C(=O)C6Cc7c(n(C(C)=O)c8ccccc78)CC6C5=O)cc4)cc3)C(=O)C1C2
InChIInChI=1S/C44H35N4O10P/c1-23(49)45-37-9-5-3-7-29(37)31-19-33-35(21-39(31)45)43(53)47(41(33)51)25-11-15-27(16-12-25)57-59(55,56)58-28-17-13-26(14-18-28)48-42(52)34-20-32-30-8-4-6-10-38(30)46(24(2)50)40(32)22-36(34)44(48)54/h3-18,33-36H,19-22H2,1-2H3,(H,55,56)
InChIKeyOPEQOWVKFRKDOX-UHFFFAOYSA-N
XLogP6.28
TPSA174.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.76
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze bis[4-(9-acetyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)phenyl] hydrogen phosphate 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 bis[4-(9-acetyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)phenyl] hydrogen phosphate?
The IUPAC name of bis[4-(9-acetyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)phenyl] hydrogen phosphate (CID 11072844) is bis[4-(9-acetyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)phenyl] hydrogen phosphate.
What is the SMILES notation for bis[4-(9-acetyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)phenyl] hydrogen phosphate?
The canonical SMILES for bis[4-(9-acetyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)phenyl] hydrogen phosphate is CC(=O)n1c2c(c3ccccc31)CC1C(=O)N(c3ccc(OP(=O)(O)Oc4ccc(N5C(=O)C6Cc7c(n(C(C)=O)c8ccccc78)CC6C5=O)cc4)cc3)C(=O)C1C2.
What is the InChIKey of bis[4-(9-acetyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)phenyl] hydrogen phosphate?
The InChIKey is OPEQOWVKFRKDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N4O10P/c1-23(49)45-37-9-5-3-7-29(37)31-19-33-35(21-39(31)45)43(53)47(41(33)51)25-11-15-27(16-12-25)57-59(55,56)58-28-17-13-26(14-18-28)48-42(52)34-20-32-30-8-4-6-10-38(30)46(24(2)50)40(32)22-36(34)44(48)54/h3-18,33-36H,19-22H2,1-2H3,(H,55,56).
What are the key properties of bis[4-(9-acetyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)phenyl] hydrogen phosphate?
bis[4-(9-acetyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)phenyl] hydrogen phosphate has a molecular weight of 810.76 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(9-acetyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)phenyl] hydrogen phosphate is sourced from PubChem (CID 11072844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).