10-[2-[4,6-di(cyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-4-(3,6-diphenylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine

C51H44N4S — CID 146428726

IUPAC10-[2-[4,6-di(cyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-4-(3,6-diphenylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine
SMILESC1=CC2Sc3ccccc3N(C3=C(c4nc(C5=CCCC=C5)nc(C5=CCCC=C5)n4)C=C(C4=CC(c5ccccc5)=CCC4c4ccccc4)CC3)C2C=C1
InChIInChI=1S/C51H44N4S/c1-5-17-35(18-6-1)39-29-31-41(36-19-7-2-8-20-36)42(33-39)40-30-32-44(55-45-25-13-15-27-47(45)56-48-28-16-14-26-46(48)55)43(34-40)51-53-49(37-21-9-3-10-22-37)52-50(54-51)38-23-11-4-12-24-38/h1-2,5-9,11,13-29,33-34,41,45,47H,3-4,10,12,30-32H2
InChIKeyRFPOMNWUTWSBCC-UHFFFAOYSA-N
MW745.01 g/mol
LogP12.44
Rot. Bonds7

About 10-[2-[4,6-di(cyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-4-(3,6-diphenylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine

10-[2-[4,6-di(cyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-4-(3,6-diphenylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine (PubChem CID 146428726) has the molecular formula C51H44N4S and a molecular weight of 745.01 g/mol. Its IUPAC name is 10-[2-[4,6-di(cyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-4-(3,6-diphenylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine.

Molecular Properties

Compound Name10-[2-[4,6-di(cyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-4-(3,6-diphenylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine
PubChem CID146428726
Molecular FormulaC51H44N4S
Molecular Weight745.01 g/mol
Exact Mass744.33
IUPAC Name10-[2-[4,6-di(cyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-4-(3,6-diphenylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine
SMILESC1=CC2Sc3ccccc3N(C3=C(c4nc(C5=CCCC=C5)nc(C5=CCCC=C5)n4)C=C(C4=CC(c5ccccc5)=CCC4c4ccccc4)CC3)C2C=C1
InChIInChI=1S/C51H44N4S/c1-5-17-35(18-6-1)39-29-31-41(36-19-7-2-8-20-36)42(33-39)40-30-32-44(55-45-25-13-15-27-47(45)56-48-28-16-14-26-46(48)55)43(34-40)51-53-49(37-21-9-3-10-22-37)52-50(54-51)38-23-11-4-12-24-38/h1-2,5-9,11,13-29,33-34,41,45,47H,3-4,10,12,30-32H2
InChIKeyRFPOMNWUTWSBCC-UHFFFAOYSA-N
XLogP12.44
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.01
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-[2-[4,6-di(cyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-4-(3,6-diphenylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine with MolForge

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Related Compounds

10-phenyl-4a,10a-dihydrophenothiazine
CID 148719639
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-phenyl-1,3,5-triazine
CID 146207336
(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)boronic acid
CID 144602933
11-phenyl-10,10a-dihydro-5aH-cyclohepta[b][1,4]benzothiazine
CID 139472248
14-[4-(3-cyclohexa-1,3-dien-1-yl-6-cyclohexylcyclohexa-1,3-dien-1-yl)-2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,15,17-hexaene
CID 155300059
7-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6,6a-dihydro-[1]benzothiolo[2,3-b]carbazole
CID 129238882
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)-1,3,5-triazine
CID 142451993
5-(4,4a-dihydrodibenzothiophen-2-yl)-12-[4-cyclohexa-1,5-dien-1-yl-6-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
CID 145265018
9-[2-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-3,6-diphenylcarbazole
CID 177276855
2-[2-[2-[(4aR,12aS)-4a,7,8,8b,12a,12b-hexahydrotriphenylen-2-yl]phenyl]phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine
CID 170381922
cyclohexa-1,5-dien-1-ylbenzene;methane
CID 156791104
3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,19,21-decaene
CID 138600115

Frequently Asked Questions

What is the IUPAC name of 10-[2-[4,6-di(cyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-4-(3,6-diphenylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine?
The IUPAC name of 10-[2-[4,6-di(cyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-4-(3,6-diphenylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine (CID 146428726) is 10-[2-[4,6-di(cyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-4-(3,6-diphenylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine.
What is the SMILES notation for 10-[2-[4,6-di(cyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-4-(3,6-diphenylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine?
The canonical SMILES for 10-[2-[4,6-di(cyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-4-(3,6-diphenylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine is C1=CC2Sc3ccccc3N(C3=C(c4nc(C5=CCCC=C5)nc(C5=CCCC=C5)n4)C=C(C4=CC(c5ccccc5)=CCC4c4ccccc4)CC3)C2C=C1.
What is the InChIKey of 10-[2-[4,6-di(cyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-4-(3,6-diphenylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine?
The InChIKey is RFPOMNWUTWSBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44N4S/c1-5-17-35(18-6-1)39-29-31-41(36-19-7-2-8-20-36)42(33-39)40-30-32-44(55-45-25-13-15-27-47(45)56-48-28-16-14-26-46(48)55)43(34-40)51-53-49(37-21-9-3-10-22-37)52-50(54-51)38-23-11-4-12-24-38/h1-2,5-9,11,13-29,33-34,41,45,47H,3-4,10,12,30-32H2.
What are the key properties of 10-[2-[4,6-di(cyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-4-(3,6-diphenylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine?
10-[2-[4,6-di(cyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-4-(3,6-diphenylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine has a molecular weight of 745.01 g/mol, XLogP of 12.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[4,6-di(cyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-yl]-4-(3,6-diphenylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4a,10a-dihydrophenothiazine is sourced from PubChem (CID 146428726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).