13-(3,6-dimethoxycarbazol-9-yl)-5,6-di(phenothiazin-10-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-one

C53H35N3O3S2 — CID 122430704

IUPAC13-(3,6-dimethoxycarbazol-9-yl)-5,6-di(phenothiazin-10-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-one
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc2c(=O)c3cc(N4c5ccccc5Sc5ccccc54)c(N4c5ccccc5Sc5ccccc54)cc3ccc2c1
InChIInChI=1S/C53H35N3O3S2/c1-58-35-22-25-41-39(29-35)40-30-36(59-2)23-26-42(40)54(41)34-21-24-37-32(27-34)19-20-33-28-47(55-43-11-3-7-15-49(43)60-50-16-8-4-12-44(50)55)48(31-38(33)53(37)57)56-45-13-5-9-17-51(45)61-52-18-10-6-14-46(52)56/h3-31H,1-2H3
InChIKeyXHMKYOQMIYHMFJ-UHFFFAOYSA-N
MW826.02 g/mol
LogP14.34
Rot. Bonds5

About 13-(3,6-dimethoxycarbazol-9-yl)-5,6-di(phenothiazin-10-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-one

13-(3,6-dimethoxycarbazol-9-yl)-5,6-di(phenothiazin-10-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-one (PubChem CID 122430704) has the molecular formula C53H35N3O3S2 and a molecular weight of 826.02 g/mol. Its IUPAC name is 13-(3,6-dimethoxycarbazol-9-yl)-5,6-di(phenothiazin-10-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-one.

Molecular Properties

Compound Name13-(3,6-dimethoxycarbazol-9-yl)-5,6-di(phenothiazin-10-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-one
PubChem CID122430704
Molecular FormulaC53H35N3O3S2
Molecular Weight826.02 g/mol
Exact Mass825.21
IUPAC Name13-(3,6-dimethoxycarbazol-9-yl)-5,6-di(phenothiazin-10-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-one
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc2c(=O)c3cc(N4c5ccccc5Sc5ccccc54)c(N4c5ccccc5Sc5ccccc54)cc3ccc2c1
InChIInChI=1S/C53H35N3O3S2/c1-58-35-22-25-41-39(29-35)40-30-36(59-2)23-26-42(40)54(41)34-21-24-37-32(27-34)19-20-33-28-47(55-43-11-3-7-15-49(43)60-50-16-8-4-12-44(50)55)48(31-38(33)53(37)57)56-45-13-5-9-17-51(45)61-52-18-10-6-14-46(52)56/h3-31H,1-2H3
InChIKeyXHMKYOQMIYHMFJ-UHFFFAOYSA-N
XLogP14.34
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.02
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-(3,6-dimethoxycarbazol-9-yl)-5,6-di(phenothiazin-10-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(3,6-dimethoxycarbazol-9-yl)-5,6-di(phenothiazin-10-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-one?
The IUPAC name of 13-(3,6-dimethoxycarbazol-9-yl)-5,6-di(phenothiazin-10-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-one (CID 122430704) is 13-(3,6-dimethoxycarbazol-9-yl)-5,6-di(phenothiazin-10-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-one.
What is the SMILES notation for 13-(3,6-dimethoxycarbazol-9-yl)-5,6-di(phenothiazin-10-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-one?
The canonical SMILES for 13-(3,6-dimethoxycarbazol-9-yl)-5,6-di(phenothiazin-10-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-one is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc2c(=O)c3cc(N4c5ccccc5Sc5ccccc54)c(N4c5ccccc5Sc5ccccc54)cc3ccc2c1.
What is the InChIKey of 13-(3,6-dimethoxycarbazol-9-yl)-5,6-di(phenothiazin-10-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-one?
The InChIKey is XHMKYOQMIYHMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N3O3S2/c1-58-35-22-25-41-39(29-35)40-30-36(59-2)23-26-42(40)54(41)34-21-24-37-32(27-34)19-20-33-28-47(55-43-11-3-7-15-49(43)60-50-16-8-4-12-44(50)55)48(31-38(33)53(37)57)56-45-13-5-9-17-51(45)61-52-18-10-6-14-46(52)56/h3-31H,1-2H3.
What are the key properties of 13-(3,6-dimethoxycarbazol-9-yl)-5,6-di(phenothiazin-10-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-one?
13-(3,6-dimethoxycarbazol-9-yl)-5,6-di(phenothiazin-10-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-one has a molecular weight of 826.02 g/mol, XLogP of 14.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3,6-dimethoxycarbazol-9-yl)-5,6-di(phenothiazin-10-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-one is sourced from PubChem (CID 122430704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).