ethane;10-methyl-9H-acridine;9-methylcarbazole;10-methylphenothiazine;10-methylphenoxazine;1-methyl-2-phenylbenzimidazole;5-methyl-10-phenylphenazine

C114H158N8OS — CID 160779081

IUPACethane;10-methyl-9H-acridine;9-methylcarbazole;10-methylphenothiazine;10-methylphenoxazine;1-methyl-2-phenylbenzimidazole;5-methyl-10-phenylphenazine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1c2ccccc2Cc2ccccc21.CN1c2ccccc2N(c2ccccc2)c2ccccc21.CN1c2ccccc2Oc2ccccc21.CN1c2ccccc2Sc2ccccc21.Cn1c(-c2ccccc2)nc2ccccc21.Cn1c2ccccc2c2ccccc21
InChIInChI=1S/C19H16N2.C14H12N2.C14H13N.C13H11NO.C13H11NS.C13H11N.14C2H6/c1-20-16-11-5-7-13-18(16)21(15-9-3-2-4-10-15)19-14-8-6-12-17(19)20;1-16-13-10-6-5-9-12(13)15-14(16)11-7-3-2-4-8-11;1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15;2*1-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;14*1-2/h2-14H,1H3;2-10H,1H3;2-9H,10H2,1H3;2*2-9H,1H3;2-9H,1H3;14*1-2H3
InChIKeySAIJUVYQZZJJPP-UHFFFAOYSA-N
MW1688.64 g/mol
LogP37.01
Rot. Bonds2

About ethane;10-methyl-9H-acridine;9-methylcarbazole;10-methylphenothiazine;10-methylphenoxazine;1-methyl-2-phenylbenzimidazole;5-methyl-10-phenylphenazine

ethane;10-methyl-9H-acridine;9-methylcarbazole;10-methylphenothiazine;10-methylphenoxazine;1-methyl-2-phenylbenzimidazole;5-methyl-10-phenylphenazine (PubChem CID 160779081) has the molecular formula C114H158N8OS and a molecular weight of 1688.64 g/mol. Its IUPAC name is ethane;10-methyl-9H-acridine;9-methylcarbazole;10-methylphenothiazine;10-methylphenoxazine;1-methyl-2-phenylbenzimidazole;5-methyl-10-phenylphenazine.

Molecular Properties

Compound Nameethane;10-methyl-9H-acridine;9-methylcarbazole;10-methylphenothiazine;10-methylphenoxazine;1-methyl-2-phenylbenzimidazole;5-methyl-10-phenylphenazine
PubChem CID160779081
Molecular FormulaC114H158N8OS
Molecular Weight1688.64 g/mol
Exact Mass1687.23
IUPAC Nameethane;10-methyl-9H-acridine;9-methylcarbazole;10-methylphenothiazine;10-methylphenoxazine;1-methyl-2-phenylbenzimidazole;5-methyl-10-phenylphenazine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1c2ccccc2Cc2ccccc21.CN1c2ccccc2N(c2ccccc2)c2ccccc21.CN1c2ccccc2Oc2ccccc21.CN1c2ccccc2Sc2ccccc21.Cn1c(-c2ccccc2)nc2ccccc21.Cn1c2ccccc2c2ccccc21
InChIInChI=1S/C19H16N2.C14H12N2.C14H13N.C13H11NO.C13H11NS.C13H11N.14C2H6/c1-20-16-11-5-7-13-18(16)21(15-9-3-2-4-10-15)19-14-8-6-12-17(19)20;1-16-13-10-6-5-9-12(13)15-14(16)11-7-3-2-4-8-11;1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15;2*1-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;14*1-2/h2-14H,1H3;2-10H,1H3;2-9H,10H2,1H3;2*2-9H,1H3;2-9H,1H3;14*1-2H3
InChIKeySAIJUVYQZZJJPP-UHFFFAOYSA-N
XLogP37.01
TPSA48.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001688.64
LogP ≤ 537.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

Analyze ethane;10-methyl-9H-acridine;9-methylcarbazole;10-methylphenothiazine;10-methylphenoxazine;1-methyl-2-phenylbenzimidazole;5-methyl-10-phenylphenazine with MolForge

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Related Compounds

4-tert-butyl-2-cyclopropylquinoline;4-tert-butyl-2,3-dihydro-1,4-benzothiazine;4-tert-butyl-2,3-dihydro-1,4-benzoxazine;4-tert-butyl-2,3-dihydro-1lambda6,4-benzothiazine 1,1-dioxide;4-tert-butyl-2,3-dihydro-1lambda4,4-benzothiazine 1-oxide;4-tert-butyl-2,2-dimethyl-3H-1,4-benzothiazine;4-tert-butyl-2,2-dimethyl-3H-1lambda6,4-benzothiazine 1,1-dioxide;4-tert-butyl-2,2-dimethyl-3H-1lambda4,4-benzothiazine 1-oxide;4-tert-butyl-2,3-dimethylquinoline;1-tert-butyl-3-methylimidazo[1,5-a]pyridine;tetrakis(4-tert-butyl-2-methylquinoline);10-tert-butylphenoxazine;1-tert-butyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;4-tert-butyl-2-(trifluoromethyl)quinoline
CID 158079672
(2E)-2-[[7-methoxy-2-[4-[7-methoxy-4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole
CID 58301321
10-[6-[12-(6-Phenoxazin-10-yl-2-pyridinyl)indolo[2,3-a]carbazol-11-yl]-2-pyridinyl]phenoxazine
CID 58570103
10-[6-(11-Phenylindolo[2,3-a]carbazol-12-yl)-2-pyridinyl]phenoxazine
CID 58570109
(2E)-3-methyl-2-[[2-[4-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole
CID 59998615
10-[6-(11-Phenyl-4a,12a-dihydroindolo[2,3-a]carbazol-12-yl)-2-pyridinyl]phenoxazine
CID 68022348
10-[6-[12-(6-Phenoxazin-10-yl-2-pyridinyl)-5,6-dihydroindolo[2,3-a]carbazol-11-yl]-2-pyridinyl]phenoxazine
CID 68022412
3-Methyl-2-[[2-[4-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-1,3-benzoxazole
CID 68165718
2-[[7-Methoxy-2-[4-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]piperazin-1-yl]-1-phenylquinolin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzoxazole
CID 68165723
10-[2-[12-(4,6-Diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]-6-phenylpyrimidin-4-yl]phenoxazine
CID 117862608
10-[4-Phenoxazin-10-yl-6-(11-pyrimido[5,4-d]pyrimidin-2-ylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]phenoxazine
CID 117862681
3-Ethyl-12-[10-(2-ethyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-11-yl)-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 123388234

Frequently Asked Questions

What is the IUPAC name of ethane;10-methyl-9H-acridine;9-methylcarbazole;10-methylphenothiazine;10-methylphenoxazine;1-methyl-2-phenylbenzimidazole;5-methyl-10-phenylphenazine?
The IUPAC name of ethane;10-methyl-9H-acridine;9-methylcarbazole;10-methylphenothiazine;10-methylphenoxazine;1-methyl-2-phenylbenzimidazole;5-methyl-10-phenylphenazine (CID 160779081) is ethane;10-methyl-9H-acridine;9-methylcarbazole;10-methylphenothiazine;10-methylphenoxazine;1-methyl-2-phenylbenzimidazole;5-methyl-10-phenylphenazine.
What is the SMILES notation for ethane;10-methyl-9H-acridine;9-methylcarbazole;10-methylphenothiazine;10-methylphenoxazine;1-methyl-2-phenylbenzimidazole;5-methyl-10-phenylphenazine?
The canonical SMILES for ethane;10-methyl-9H-acridine;9-methylcarbazole;10-methylphenothiazine;10-methylphenoxazine;1-methyl-2-phenylbenzimidazole;5-methyl-10-phenylphenazine is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1c2ccccc2Cc2ccccc21.CN1c2ccccc2N(c2ccccc2)c2ccccc21.CN1c2ccccc2Oc2ccccc21.CN1c2ccccc2Sc2ccccc21.Cn1c(-c2ccccc2)nc2ccccc21.Cn1c2ccccc2c2ccccc21.
What is the InChIKey of ethane;10-methyl-9H-acridine;9-methylcarbazole;10-methylphenothiazine;10-methylphenoxazine;1-methyl-2-phenylbenzimidazole;5-methyl-10-phenylphenazine?
The InChIKey is SAIJUVYQZZJJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2.C14H12N2.C14H13N.C13H11NO.C13H11NS.C13H11N.14C2H6/c1-20-16-11-5-7-13-18(16)21(15-9-3-2-4-10-15)19-14-8-6-12-17(19)20;1-16-13-10-6-5-9-12(13)15-14(16)11-7-3-2-4-8-11;1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15;2*1-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;14*1-2/h2-14H,1H3;2-10H,1H3;2-9H,10H2,1H3;2*2-9H,1H3;2-9H,1H3;14*1-2H3.
What are the key properties of ethane;10-methyl-9H-acridine;9-methylcarbazole;10-methylphenothiazine;10-methylphenoxazine;1-methyl-2-phenylbenzimidazole;5-methyl-10-phenylphenazine?
ethane;10-methyl-9H-acridine;9-methylcarbazole;10-methylphenothiazine;10-methylphenoxazine;1-methyl-2-phenylbenzimidazole;5-methyl-10-phenylphenazine has a molecular weight of 1688.64 g/mol, XLogP of 37.01, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;10-methyl-9H-acridine;9-methylcarbazole;10-methylphenothiazine;10-methylphenoxazine;1-methyl-2-phenylbenzimidazole;5-methyl-10-phenylphenazine is sourced from PubChem (CID 160779081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).