10-[4,9-di(phenothiazin-10-yl)-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaen-15-yl]phenothiazine

C50H27N3S7 — CID 140900350

IUPAC10-[4,9-di(phenothiazin-10-yl)-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaen-15-yl]phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2c1cc2c(s1)c1sc(N3c4ccccc4Sc4ccccc43)cc1c1c3sc(N4c5ccccc5Sc5ccccc54)cc3sc21
InChIInChI=1S/C50H27N3S7/c1-7-19-36-30(13-1)51(31-14-2-8-20-37(31)54-36)43-25-28-46-47(57-42-27-45(60-50(42)46)53-34-17-5-11-23-40(34)56-41-24-12-6-18-35(41)53)29-26-44(59-49(29)48(28)58-43)52-32-15-3-9-21-38(32)55-39-22-10-4-16-33(39)52/h1-27H
InChIKeyXZFPDYVDRKAEGM-UHFFFAOYSA-N
MW894.26 g/mol
LogP18.35
Rot. Bonds3

About 10-[4,9-di(phenothiazin-10-yl)-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaen-15-yl]phenothiazine

10-[4,9-di(phenothiazin-10-yl)-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaen-15-yl]phenothiazine (PubChem CID 140900350) has the molecular formula C50H27N3S7 and a molecular weight of 894.26 g/mol. Its IUPAC name is 10-[4,9-di(phenothiazin-10-yl)-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaen-15-yl]phenothiazine.

Molecular Properties

Compound Name10-[4,9-di(phenothiazin-10-yl)-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaen-15-yl]phenothiazine
PubChem CID140900350
Molecular FormulaC50H27N3S7
Molecular Weight894.26 g/mol
Exact Mass893.02
IUPAC Name10-[4,9-di(phenothiazin-10-yl)-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaen-15-yl]phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2c1cc2c(s1)c1sc(N3c4ccccc4Sc4ccccc43)cc1c1c3sc(N4c5ccccc5Sc5ccccc54)cc3sc21
InChIInChI=1S/C50H27N3S7/c1-7-19-36-30(13-1)51(31-14-2-8-20-37(31)54-36)43-25-28-46-47(57-42-27-45(60-50(42)46)53-34-17-5-11-23-40(34)56-41-24-12-6-18-35(41)53)29-26-44(59-49(29)48(28)58-43)52-32-15-3-9-21-38(32)55-39-22-10-4-16-33(39)52/h1-27H
InChIKeyXZFPDYVDRKAEGM-UHFFFAOYSA-N
XLogP18.35
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.26
LogP ≤ 518.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 10-[4,9-di(phenothiazin-10-yl)-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaen-15-yl]phenothiazine with MolForge

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Related Compounds

4,9,15-tribromo-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene
CID 140900317
10-(10-phenothiazin-10-ylperylen-3-yl)phenothiazine
CID 20710028
10-(6-phenothiazin-10-ylnaphthalen-2-yl)phenothiazine
CID 141449755
16-oxa-2,19-dithia-9-azaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene
CID 134560400
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
10-(1,3,4,5,6,8-hexafluoro-7-phenothiazin-10-ylnaphthalen-2-yl)phenothiazine
CID 177493168
10-(3-methylbutan-2-yl)phenothiazine
CID 153119553
10-[4-(2,5-dimethyl-4-phenothiazin-10-ylphenyl)-2,5-dimethylphenyl]phenothiazine
CID 102590349
N,N-dimethyl-4-phenothiazin-10-ylaniline
CID 149200025
(2E)-2-[(5-phenothiazin-10-ylthiophen-2-yl)methylidene]indeno[5,6-b][1]benzothiole-1,3-dione
CID 166682805
10-(2,6-ditert-butyl-10-phenothiazin-10-ylanthracen-9-yl)phenothiazine
CID 24814670
2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione
CID 130395529

Frequently Asked Questions

What is the IUPAC name of 10-[4,9-di(phenothiazin-10-yl)-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaen-15-yl]phenothiazine?
The IUPAC name of 10-[4,9-di(phenothiazin-10-yl)-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaen-15-yl]phenothiazine (CID 140900350) is 10-[4,9-di(phenothiazin-10-yl)-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaen-15-yl]phenothiazine.
What is the SMILES notation for 10-[4,9-di(phenothiazin-10-yl)-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaen-15-yl]phenothiazine?
The canonical SMILES for 10-[4,9-di(phenothiazin-10-yl)-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaen-15-yl]phenothiazine is c1ccc2c(c1)Sc1ccccc1N2c1cc2c(s1)c1sc(N3c4ccccc4Sc4ccccc43)cc1c1c3sc(N4c5ccccc5Sc5ccccc54)cc3sc21.
What is the InChIKey of 10-[4,9-di(phenothiazin-10-yl)-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaen-15-yl]phenothiazine?
The InChIKey is XZFPDYVDRKAEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N3S7/c1-7-19-36-30(13-1)51(31-14-2-8-20-37(31)54-36)43-25-28-46-47(57-42-27-45(60-50(42)46)53-34-17-5-11-23-40(34)56-41-24-12-6-18-35(41)53)29-26-44(59-49(29)48(28)58-43)52-32-15-3-9-21-38(32)55-39-22-10-4-16-33(39)52/h1-27H.
What are the key properties of 10-[4,9-di(phenothiazin-10-yl)-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaen-15-yl]phenothiazine?
10-[4,9-di(phenothiazin-10-yl)-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaen-15-yl]phenothiazine has a molecular weight of 894.26 g/mol, XLogP of 18.35, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4,9-di(phenothiazin-10-yl)-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaen-15-yl]phenothiazine is sourced from PubChem (CID 140900350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).