10-(10-phenothiazin-10-ylperylen-3-yl)phenothiazine

C44H26N2S2 — CID 20710028

IUPAC10-(10-phenothiazin-10-ylperylen-3-yl)phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2c1ccc2c3ccc(N4c5ccccc5Sc5ccccc54)c4cccc(c5cccc1c52)c43
InChIInChI=1S/C44H26N2S2/c1-5-19-39-35(15-1)45(36-16-2-6-20-40(36)47-39)33-25-23-29-30-24-26-34(32-14-10-12-28(44(30)32)27-11-9-13-31(33)43(27)29)46-37-17-3-7-21-41(37)48-42-22-8-4-18-38(42)46/h1-26H
InChIKeyBEVFVKBXEBOPNF-UHFFFAOYSA-N
MW646.84 g/mol
LogP13.61
Rot. Bonds2

About 10-(10-phenothiazin-10-ylperylen-3-yl)phenothiazine

10-(10-phenothiazin-10-ylperylen-3-yl)phenothiazine (PubChem CID 20710028) has the molecular formula C44H26N2S2 and a molecular weight of 646.84 g/mol. Its IUPAC name is 10-(10-phenothiazin-10-ylperylen-3-yl)phenothiazine.

Molecular Properties

Compound Name10-(10-phenothiazin-10-ylperylen-3-yl)phenothiazine
PubChem CID20710028
Molecular FormulaC44H26N2S2
Molecular Weight646.84 g/mol
Exact Mass646.15
IUPAC Name10-(10-phenothiazin-10-ylperylen-3-yl)phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2c1ccc2c3ccc(N4c5ccccc5Sc5ccccc54)c4cccc(c5cccc1c52)c43
InChIInChI=1S/C44H26N2S2/c1-5-19-39-35(15-1)45(36-16-2-6-20-40(36)47-39)33-25-23-29-30-24-26-34(32-14-10-12-28(44(30)32)27-11-9-13-31(33)43(27)29)46-37-17-3-7-21-41(37)48-42-22-8-4-18-38(42)46/h1-26H
InChIKeyBEVFVKBXEBOPNF-UHFFFAOYSA-N
XLogP13.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.84
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

bis(14-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)benzo[b][1]benzazepine);bis(10-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)phenothiazine);bis(14-methyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);bis(11-methylbenzo[b][1]benzazepine);bis(10-methylphenothiazine)
CID 158119080
14-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;11-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)-5,6-dihydrobenzo[b][1]benzazepine;bis(10-(3,15-diphenyl-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaenyl)phenothiazine);methane;14-methyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;11-methyl-5,6-dihydrobenzo[b][1]benzazepine;bis(10-methylphenothiazine)
CID 159748272
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-[2-(2-phenothiazin-10-ylphenyl)sulfonylphenyl]phenothiazine
CID 130438684
13-(6-phenothiazin-10-ylpyren-1-yl)-17-pyridin-3-yl-6-thia-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene
CID 146213068
10-(7-phenothiazin-10-yl-2-phenylbenzotriazol-4-yl)phenothiazine
CID 118429659
10-(27-thiaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)phenothiazine
CID 146511399
10-(1,3,4,5,6,8-hexafluoro-7-phenothiazin-10-ylnaphthalen-2-yl)phenothiazine
CID 177493168
10-[2-(benzotriazol-2-yl)phenyl]phenothiazine
CID 118429483
10-[3-[3-(10,11-dihydrotriphenylen-2-yl)phenyl]phenyl]phenothiazine
CID 170402986
10-[4-(2,5-dimethyl-4-phenothiazin-10-ylphenyl)-2,5-dimethylphenyl]phenothiazine
CID 102590349
N,N-dimethyl-4-phenothiazin-10-ylaniline
CID 149200025

Frequently Asked Questions

What is the IUPAC name of 10-(10-phenothiazin-10-ylperylen-3-yl)phenothiazine?
The IUPAC name of 10-(10-phenothiazin-10-ylperylen-3-yl)phenothiazine (CID 20710028) is 10-(10-phenothiazin-10-ylperylen-3-yl)phenothiazine.
What is the SMILES notation for 10-(10-phenothiazin-10-ylperylen-3-yl)phenothiazine?
The canonical SMILES for 10-(10-phenothiazin-10-ylperylen-3-yl)phenothiazine is c1ccc2c(c1)Sc1ccccc1N2c1ccc2c3ccc(N4c5ccccc5Sc5ccccc54)c4cccc(c5cccc1c52)c43.
What is the InChIKey of 10-(10-phenothiazin-10-ylperylen-3-yl)phenothiazine?
The InChIKey is BEVFVKBXEBOPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2S2/c1-5-19-39-35(15-1)45(36-16-2-6-20-40(36)47-39)33-25-23-29-30-24-26-34(32-14-10-12-28(44(30)32)27-11-9-13-31(33)43(27)29)46-37-17-3-7-21-41(37)48-42-22-8-4-18-38(42)46/h1-26H.
What are the key properties of 10-(10-phenothiazin-10-ylperylen-3-yl)phenothiazine?
10-(10-phenothiazin-10-ylperylen-3-yl)phenothiazine has a molecular weight of 646.84 g/mol, XLogP of 13.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(10-phenothiazin-10-ylperylen-3-yl)phenothiazine is sourced from PubChem (CID 20710028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).