10-[4-[4-(1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazin-10-yl)phenyl]phenyl]-1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazine

C54H56N2S2 — CID 126598912

IUPAC10-[4-[4-(1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazin-10-yl)phenyl]phenyl]-1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazine
SMILESCC1(C)c2cc3c(cc2C(C)(C)C1(C)C)N(c1ccc(-c2ccc(N4c5ccccc5Sc5cc6c(cc54)C(C)(C)C(C)(C)C6(C)C)cc2)cc1)c1ccccc1S3
InChIInChI=1S/C54H56N2S2/c1-49(2)37-29-43-47(31-39(37)51(5,6)53(49,9)10)57-45-19-15-13-17-41(45)55(43)35-25-21-33(22-26-35)34-23-27-36(28-24-34)56-42-18-14-16-20-46(42)58-48-32-40-38(30-44(48)56)50(3,4)54(11,12)52(40,7)8/h13-32H,1-12H3
InChIKeyJBOQTZSYDOZSNG-UHFFFAOYSA-N
MW797.19 g/mol
LogP16.41
Rot. Bonds3

About 10-[4-[4-(1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazin-10-yl)phenyl]phenyl]-1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazine

10-[4-[4-(1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazin-10-yl)phenyl]phenyl]-1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazine (PubChem CID 126598912) has the molecular formula C54H56N2S2 and a molecular weight of 797.19 g/mol. Its IUPAC name is 10-[4-[4-(1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazin-10-yl)phenyl]phenyl]-1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazine.

Molecular Properties

Compound Name10-[4-[4-(1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazin-10-yl)phenyl]phenyl]-1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazine
PubChem CID126598912
Molecular FormulaC54H56N2S2
Molecular Weight797.19 g/mol
Exact Mass796.39
IUPAC Name10-[4-[4-(1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazin-10-yl)phenyl]phenyl]-1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazine
SMILESCC1(C)c2cc3c(cc2C(C)(C)C1(C)C)N(c1ccc(-c2ccc(N4c5ccccc5Sc5cc6c(cc54)C(C)(C)C(C)(C)C6(C)C)cc2)cc1)c1ccccc1S3
InChIInChI=1S/C54H56N2S2/c1-49(2)37-29-43-47(31-39(37)51(5,6)53(49,9)10)57-45-19-15-13-17-41(45)55(43)35-25-21-33(22-26-35)34-23-27-36(28-24-34)56-42-18-14-16-20-46(42)58-48-32-40-38(30-44(48)56)50(3,4)54(11,12)52(40,7)8/h13-32H,1-12H3
InChIKeyJBOQTZSYDOZSNG-UHFFFAOYSA-N
XLogP16.41
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.19
LogP ≤ 516.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-[4-[4-(1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazin-10-yl)phenyl]phenyl]-1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazine with MolForge

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Related Compounds

6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2,12-bis(4-phenylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene
CID 146581550
10-[4-[6-(4-phenothiazin-10-ylphenyl)-9-phenylcarbazol-3-yl]phenyl]phenothiazine
CID 137467162
10-[4-(7,7,27,27-tetramethyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)phenyl]phenothiazine
CID 140856001
3,7-bis(4-carbazol-9-ylphenyl)-10-methylphenothiazine;3-(4-carbazol-9-ylphenyl)-10-methylphenothiazine;3-(4-carbazol-9-ylphenyl)-10-methyl-7-(4-phenothiazin-10-ylphenyl)phenothiazine;10-methyl-3,7-bis(4-phenothiazin-10-ylphenyl)phenothiazine;10-methyl-3-(4-phenothiazin-10-ylphenyl)phenothiazine
CID 159482320
10-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenothiazine
CID 146495406
10-(6-phenothiazin-10-ylnaphthalen-2-yl)phenothiazine
CID 141449755
10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]phenyl]phenothiazine
CID 118528525
N,N-dimethyl-4-phenothiazin-10-ylaniline
CID 149200025
10-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9,10,10-tetramethylanthracen-2-yl]phenothiazine
CID 134578997
10-(4-thiophen-2-ylphenyl)phenothiazine
CID 142724599
2,2'-bis(4-phenothiazin-10-ylphenyl)-5,5'-spirobi[dibenzothiophene] 5-oxide
CID 155772051
2-[4-(9,9-dimethylacridin-10-yl)phenyl]thianthrene 5,5-dioxide
CID 155244685

Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-(1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazin-10-yl)phenyl]phenyl]-1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazine?
The IUPAC name of 10-[4-[4-(1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazin-10-yl)phenyl]phenyl]-1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazine (CID 126598912) is 10-[4-[4-(1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazin-10-yl)phenyl]phenyl]-1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazine.
What is the SMILES notation for 10-[4-[4-(1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazin-10-yl)phenyl]phenyl]-1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazine?
The canonical SMILES for 10-[4-[4-(1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazin-10-yl)phenyl]phenyl]-1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazine is CC1(C)c2cc3c(cc2C(C)(C)C1(C)C)N(c1ccc(-c2ccc(N4c5ccccc5Sc5cc6c(cc54)C(C)(C)C(C)(C)C6(C)C)cc2)cc1)c1ccccc1S3.
What is the InChIKey of 10-[4-[4-(1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazin-10-yl)phenyl]phenyl]-1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazine?
The InChIKey is JBOQTZSYDOZSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56N2S2/c1-49(2)37-29-43-47(31-39(37)51(5,6)53(49,9)10)57-45-19-15-13-17-41(45)55(43)35-25-21-33(22-26-35)34-23-27-36(28-24-34)56-42-18-14-16-20-46(42)58-48-32-40-38(30-44(48)56)50(3,4)54(11,12)52(40,7)8/h13-32H,1-12H3.
What are the key properties of 10-[4-[4-(1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazin-10-yl)phenyl]phenyl]-1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazine?
10-[4-[4-(1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazin-10-yl)phenyl]phenyl]-1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazine has a molecular weight of 797.19 g/mol, XLogP of 16.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[4-(1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazin-10-yl)phenyl]phenyl]-1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazine is sourced from PubChem (CID 126598912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).