2-(1,2,3,4,5a,8,9,9a-octahydrophenothiazin-10-yl)-5-[4-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-6-phenyl-1,3,5-triazinan-2-yl]-4-(1,2,6,7-tetrahydrophenothiazin-10-yl)cyclohexene-1-carbonitrile

C55H62N6S2 — CID 139550559

IUPAC2-(1,2,3,4,5a,8,9,9a-octahydrophenothiazin-10-yl)-5-[4-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-6-phenyl-1,3,5-triazinan-2-yl]-4-(1,2,6,7-tetrahydrophenothiazin-10-yl)cyclohexene-1-carbonitrile
SMILESCC1(C)c2c(cccc2C2NC(c3ccccc3)NC(C3CC(C#N)=C(N4C5=C(CCCC5)SC5C=CCCC54)CC3N3C4=C(CCC=C4)SC4=C3CCC=C4)N2)C2=CCCCC21
InChIInChI=1S/C55H62N6S2/c1-55(2)40-22-7-6-19-36(40)37-20-16-21-38(51(37)55)53-57-52(34-17-4-3-5-18-34)58-54(59-53)39-31-35(33-56)45(60-41-23-8-12-27-47(41)62-48-28-13-9-24-42(48)60)32-46(39)61-43-25-10-14-29-49(43)63-50-30-15-11-26-44(50)61/h3-5,10,12,15-21,25,27,30,39-41,46-47,52-54,57-59H,6-9,11,13-14,22-24,26,28-29,31-32H2,1-2H3
InChIKeyACOZTSKWMHHMNA-UHFFFAOYSA-N
MW871.28 g/mol
LogP12.62
Rot. Bonds5

About 2-(1,2,3,4,5a,8,9,9a-octahydrophenothiazin-10-yl)-5-[4-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-6-phenyl-1,3,5-triazinan-2-yl]-4-(1,2,6,7-tetrahydrophenothiazin-10-yl)cyclohexene-1-carbonitrile

2-(1,2,3,4,5a,8,9,9a-octahydrophenothiazin-10-yl)-5-[4-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-6-phenyl-1,3,5-triazinan-2-yl]-4-(1,2,6,7-tetrahydrophenothiazin-10-yl)cyclohexene-1-carbonitrile (PubChem CID 139550559) has the molecular formula C55H62N6S2 and a molecular weight of 871.28 g/mol. Its IUPAC name is 2-(1,2,3,4,5a,8,9,9a-octahydrophenothiazin-10-yl)-5-[4-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-6-phenyl-1,3,5-triazinan-2-yl]-4-(1,2,6,7-tetrahydrophenothiazin-10-yl)cyclohexene-1-carbonitrile.

Molecular Properties

Compound Name2-(1,2,3,4,5a,8,9,9a-octahydrophenothiazin-10-yl)-5-[4-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-6-phenyl-1,3,5-triazinan-2-yl]-4-(1,2,6,7-tetrahydrophenothiazin-10-yl)cyclohexene-1-carbonitrile
PubChem CID139550559
Molecular FormulaC55H62N6S2
Molecular Weight871.28 g/mol
Exact Mass870.45
IUPAC Name2-(1,2,3,4,5a,8,9,9a-octahydrophenothiazin-10-yl)-5-[4-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-6-phenyl-1,3,5-triazinan-2-yl]-4-(1,2,6,7-tetrahydrophenothiazin-10-yl)cyclohexene-1-carbonitrile
SMILESCC1(C)c2c(cccc2C2NC(c3ccccc3)NC(C3CC(C#N)=C(N4C5=C(CCCC5)SC5C=CCCC54)CC3N3C4=C(CCC=C4)SC4=C3CCC=C4)N2)C2=CCCCC21
InChIInChI=1S/C55H62N6S2/c1-55(2)40-22-7-6-19-36(40)37-20-16-21-38(51(37)55)53-57-52(34-17-4-3-5-18-34)58-54(59-53)39-31-35(33-56)45(60-41-23-8-12-27-47(41)62-48-28-13-9-24-42(48)60)32-46(39)61-43-25-10-14-29-49(43)63-50-30-15-11-26-44(50)61/h3-5,10,12,15-21,25,27,30,39-41,46-47,52-54,57-59H,6-9,11,13-14,22-24,26,28-29,31-32H2,1-2H3
InChIKeyACOZTSKWMHHMNA-UHFFFAOYSA-N
XLogP12.62
TPSA66.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.28
LogP ≤ 512.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(1,2,3,4,5a,8,9,9a-octahydrophenothiazin-10-yl)-5-[4-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-6-phenyl-1,3,5-triazinan-2-yl]-4-(1,2,6,7-tetrahydrophenothiazin-10-yl)cyclohexene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,5a,8,9,9a-octahydrophenothiazin-10-yl)-5-[4-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-6-phenyl-1,3,5-triazinan-2-yl]-4-(1,2,6,7-tetrahydrophenothiazin-10-yl)cyclohexene-1-carbonitrile?
The IUPAC name of 2-(1,2,3,4,5a,8,9,9a-octahydrophenothiazin-10-yl)-5-[4-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-6-phenyl-1,3,5-triazinan-2-yl]-4-(1,2,6,7-tetrahydrophenothiazin-10-yl)cyclohexene-1-carbonitrile (CID 139550559) is 2-(1,2,3,4,5a,8,9,9a-octahydrophenothiazin-10-yl)-5-[4-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-6-phenyl-1,3,5-triazinan-2-yl]-4-(1,2,6,7-tetrahydrophenothiazin-10-yl)cyclohexene-1-carbonitrile.
What is the SMILES notation for 2-(1,2,3,4,5a,8,9,9a-octahydrophenothiazin-10-yl)-5-[4-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-6-phenyl-1,3,5-triazinan-2-yl]-4-(1,2,6,7-tetrahydrophenothiazin-10-yl)cyclohexene-1-carbonitrile?
The canonical SMILES for 2-(1,2,3,4,5a,8,9,9a-octahydrophenothiazin-10-yl)-5-[4-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-6-phenyl-1,3,5-triazinan-2-yl]-4-(1,2,6,7-tetrahydrophenothiazin-10-yl)cyclohexene-1-carbonitrile is CC1(C)c2c(cccc2C2NC(c3ccccc3)NC(C3CC(C#N)=C(N4C5=C(CCCC5)SC5C=CCCC54)CC3N3C4=C(CCC=C4)SC4=C3CCC=C4)N2)C2=CCCCC21.
What is the InChIKey of 2-(1,2,3,4,5a,8,9,9a-octahydrophenothiazin-10-yl)-5-[4-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-6-phenyl-1,3,5-triazinan-2-yl]-4-(1,2,6,7-tetrahydrophenothiazin-10-yl)cyclohexene-1-carbonitrile?
The InChIKey is ACOZTSKWMHHMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62N6S2/c1-55(2)40-22-7-6-19-36(40)37-20-16-21-38(51(37)55)53-57-52(34-17-4-3-5-18-34)58-54(59-53)39-31-35(33-56)45(60-41-23-8-12-27-47(41)62-48-28-13-9-24-42(48)60)32-46(39)61-43-25-10-14-29-49(43)63-50-30-15-11-26-44(50)61/h3-5,10,12,15-21,25,27,30,39-41,46-47,52-54,57-59H,6-9,11,13-14,22-24,26,28-29,31-32H2,1-2H3.
What are the key properties of 2-(1,2,3,4,5a,8,9,9a-octahydrophenothiazin-10-yl)-5-[4-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-6-phenyl-1,3,5-triazinan-2-yl]-4-(1,2,6,7-tetrahydrophenothiazin-10-yl)cyclohexene-1-carbonitrile?
2-(1,2,3,4,5a,8,9,9a-octahydrophenothiazin-10-yl)-5-[4-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-6-phenyl-1,3,5-triazinan-2-yl]-4-(1,2,6,7-tetrahydrophenothiazin-10-yl)cyclohexene-1-carbonitrile has a molecular weight of 871.28 g/mol, XLogP of 12.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,5a,8,9,9a-octahydrophenothiazin-10-yl)-5-[4-(9,9-dimethyl-6,7,8,8a-tetrahydrofluoren-1-yl)-6-phenyl-1,3,5-triazinan-2-yl]-4-(1,2,6,7-tetrahydrophenothiazin-10-yl)cyclohexene-1-carbonitrile is sourced from PubChem (CID 139550559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).