(3aR,10aR)-2-[4-[4-[(3aS,10aS)-9-benzoyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl]benzoyl]phenyl]-9-benzoyl-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione

C55H38N4O7 — CID 5325996

IUPAC(3aR,10aR)-2-[4-[4-[(3aS,10aS)-9-benzoyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl]benzoyl]phenyl]-9-benzoyl-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione
SMILESO=C(c1ccc(N2C(=O)[C@H]3Cc4c(n(C(=O)c5ccccc5)c5ccccc45)C[C@@H]3C2=O)cc1)c1ccc(N2C(=O)[C@@H]3Cc4c(n(C(=O)c5ccccc5)c5ccccc45)C[C@H]3C2=O)cc1
InChIInChI=1S/C55H38N4O7/c60-49(31-19-23-35(24-20-31)56-52(63)41-27-39-37-15-7-9-17-45(37)58(47(39)29-43(41)54(56)65)50(61)33-11-3-1-4-12-33)32-21-25-36(26-22-32)57-53(64)42-28-40-38-16-8-10-18-46(38)59(48(40)30-44(42)55(57)66)51(62)34-13-5-2-6-14-34/h1-26,41-44H,27-30H2/t41-,42+,43-,44+
InChIKeyXVYWEQLTFOYZPR-JCIMKDCBSA-N
MW866.93 g/mol
LogP8.01
Rot. Bonds6

About (3aR,10aR)-2-[4-[4-[(3aS,10aS)-9-benzoyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl]benzoyl]phenyl]-9-benzoyl-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione

(3aR,10aR)-2-[4-[4-[(3aS,10aS)-9-benzoyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl]benzoyl]phenyl]-9-benzoyl-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione (PubChem CID 5325996) has the molecular formula C55H38N4O7 and a molecular weight of 866.93 g/mol. Its IUPAC name is (3aR,10aR)-2-[4-[4-[(3aS,10aS)-9-benzoyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl]benzoyl]phenyl]-9-benzoyl-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione.

Molecular Properties

Compound Name(3aR,10aR)-2-[4-[4-[(3aS,10aS)-9-benzoyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl]benzoyl]phenyl]-9-benzoyl-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione
PubChem CID5325996
Molecular FormulaC55H38N4O7
Molecular Weight866.93 g/mol
Exact Mass866.27
IUPAC Name(3aR,10aR)-2-[4-[4-[(3aS,10aS)-9-benzoyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl]benzoyl]phenyl]-9-benzoyl-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione
SMILESO=C(c1ccc(N2C(=O)[C@H]3Cc4c(n(C(=O)c5ccccc5)c5ccccc45)C[C@@H]3C2=O)cc1)c1ccc(N2C(=O)[C@@H]3Cc4c(n(C(=O)c5ccccc5)c5ccccc45)C[C@H]3C2=O)cc1
InChIInChI=1S/C55H38N4O7/c60-49(31-19-23-35(24-20-31)56-52(63)41-27-39-37-15-7-9-17-45(37)58(47(39)29-43(41)54(56)65)50(61)33-11-3-1-4-12-33)32-21-25-36(26-22-32)57-53(64)42-28-40-38-16-8-10-18-46(38)59(48(40)30-44(42)55(57)66)51(62)34-13-5-2-6-14-34/h1-26,41-44H,27-30H2/t41-,42+,43-,44+
InChIKeyXVYWEQLTFOYZPR-JCIMKDCBSA-N
XLogP8.01
TPSA135.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.93
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3aR,10aR)-2-[4-[4-[(3aS,10aS)-9-benzoyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl]benzoyl]phenyl]-9-benzoyl-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,10aR)-2-[4-[4-[(3aS,10aS)-9-benzoyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl]benzoyl]phenyl]-9-benzoyl-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione?
The IUPAC name of (3aR,10aR)-2-[4-[4-[(3aS,10aS)-9-benzoyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl]benzoyl]phenyl]-9-benzoyl-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione (CID 5325996) is (3aR,10aR)-2-[4-[4-[(3aS,10aS)-9-benzoyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl]benzoyl]phenyl]-9-benzoyl-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione.
What is the SMILES notation for (3aR,10aR)-2-[4-[4-[(3aS,10aS)-9-benzoyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl]benzoyl]phenyl]-9-benzoyl-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione?
The canonical SMILES for (3aR,10aR)-2-[4-[4-[(3aS,10aS)-9-benzoyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl]benzoyl]phenyl]-9-benzoyl-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione is O=C(c1ccc(N2C(=O)[C@H]3Cc4c(n(C(=O)c5ccccc5)c5ccccc45)C[C@@H]3C2=O)cc1)c1ccc(N2C(=O)[C@@H]3Cc4c(n(C(=O)c5ccccc5)c5ccccc45)C[C@H]3C2=O)cc1.
What is the InChIKey of (3aR,10aR)-2-[4-[4-[(3aS,10aS)-9-benzoyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl]benzoyl]phenyl]-9-benzoyl-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione?
The InChIKey is XVYWEQLTFOYZPR-JCIMKDCBSA-N. The full InChI is InChI=1S/C55H38N4O7/c60-49(31-19-23-35(24-20-31)56-52(63)41-27-39-37-15-7-9-17-45(37)58(47(39)29-43(41)54(56)65)50(61)33-11-3-1-4-12-33)32-21-25-36(26-22-32)57-53(64)42-28-40-38-16-8-10-18-46(38)59(48(40)30-44(42)55(57)66)51(62)34-13-5-2-6-14-34/h1-26,41-44H,27-30H2/t41-,42+,43-,44+.
What are the key properties of (3aR,10aR)-2-[4-[4-[(3aS,10aS)-9-benzoyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl]benzoyl]phenyl]-9-benzoyl-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione?
(3aR,10aR)-2-[4-[4-[(3aS,10aS)-9-benzoyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl]benzoyl]phenyl]-9-benzoyl-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione has a molecular weight of 866.93 g/mol, XLogP of 8.01, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aR)-2-[4-[4-[(3aS,10aS)-9-benzoyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl]benzoyl]phenyl]-9-benzoyl-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-1,3-dione is sourced from PubChem (CID 5325996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).