10-[7,11-di(phenothiazin-10-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]phenothiazine

C42H24N10S3 — CID 67476601

IUPAC10-[7,11-di(phenothiazin-10-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2C1=NC2=NC(N3c4ccccc4Sc4ccccc43)=NC3=NC(N4c5ccccc5Sc5ccccc54)=NC(=N1)N23
InChIInChI=1S/C42H24N10S3/c1-7-19-31-25(13-1)49(26-14-2-8-20-32(26)53-31)37-43-40-45-38(50-27-15-3-9-21-33(27)54-34-22-10-4-16-28(34)50)47-42-48-39(46-41(44-37)52(40)42)51-29-17-5-11-23-35(29)55-36-24-12-6-18-30(36)51/h1-24H
InChIKeySYVRZTQGGDAMJW-UHFFFAOYSA-N
MW764.93 g/mol
LogP10.37
Rot. Bonds

About 10-[7,11-di(phenothiazin-10-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]phenothiazine

10-[7,11-di(phenothiazin-10-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]phenothiazine (PubChem CID 67476601) has the molecular formula C42H24N10S3 and a molecular weight of 764.93 g/mol. Its IUPAC name is 10-[7,11-di(phenothiazin-10-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]phenothiazine.

Molecular Properties

Compound Name10-[7,11-di(phenothiazin-10-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]phenothiazine
PubChem CID67476601
Molecular FormulaC42H24N10S3
Molecular Weight764.93 g/mol
Exact Mass764.13
IUPAC Name10-[7,11-di(phenothiazin-10-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2C1=NC2=NC(N3c4ccccc4Sc4ccccc43)=NC3=NC(N4c5ccccc5Sc5ccccc54)=NC(=N1)N23
InChIInChI=1S/C42H24N10S3/c1-7-19-31-25(13-1)49(26-14-2-8-20-32(26)53-31)37-43-40-45-38(50-27-15-3-9-21-33(27)54-34-22-10-4-16-28(34)50)47-42-48-39(46-41(44-37)52(40)42)51-29-17-5-11-23-35(29)55-36-24-12-6-18-30(36)51/h1-24H
InChIKeySYVRZTQGGDAMJW-UHFFFAOYSA-N
XLogP10.37
TPSA87.12 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.93
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 10-[7,11-di(phenothiazin-10-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]phenothiazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[7,11-di(phenothiazin-10-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]phenothiazine?
The IUPAC name of 10-[7,11-di(phenothiazin-10-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]phenothiazine (CID 67476601) is 10-[7,11-di(phenothiazin-10-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]phenothiazine.
What is the SMILES notation for 10-[7,11-di(phenothiazin-10-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]phenothiazine?
The canonical SMILES for 10-[7,11-di(phenothiazin-10-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]phenothiazine is c1ccc2c(c1)Sc1ccccc1N2C1=NC2=NC(N3c4ccccc4Sc4ccccc43)=NC3=NC(N4c5ccccc5Sc5ccccc54)=NC(=N1)N23.
What is the InChIKey of 10-[7,11-di(phenothiazin-10-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]phenothiazine?
The InChIKey is SYVRZTQGGDAMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N10S3/c1-7-19-31-25(13-1)49(26-14-2-8-20-32(26)53-31)37-43-40-45-38(50-27-15-3-9-21-33(27)54-34-22-10-4-16-28(34)50)47-42-48-39(46-41(44-37)52(40)42)51-29-17-5-11-23-35(29)55-36-24-12-6-18-30(36)51/h1-24H.
What are the key properties of 10-[7,11-di(phenothiazin-10-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]phenothiazine?
10-[7,11-di(phenothiazin-10-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]phenothiazine has a molecular weight of 764.93 g/mol, XLogP of 10.37, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[7,11-di(phenothiazin-10-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]phenothiazine is sourced from PubChem (CID 67476601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).