methanesulfonic acid;12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene

C21H22N2O3S — CID 3077444

IUPACmethanesulfonic acid;12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene
SMILESCS(=O)(=O)O.c1ccc(-c2ccc3c(c2)c2c4n3CCN=C4CCC2)cc1
InChIInChI=1S/C20H18N2.CH4O3S/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18;1-5(2,3)4/h1-3,5-6,9-10,13H,4,7-8,11-12H2;1H3,(H,2,3,4)
InChIKeySKLOVDQNXCPFNQ-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.95
Rot. Bonds1

About methanesulfonic acid;12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene

methanesulfonic acid;12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene (PubChem CID 3077444) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is methanesulfonic acid;12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene.

Molecular Properties

Compound Namemethanesulfonic acid;12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene
PubChem CID3077444
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Namemethanesulfonic acid;12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene
SMILESCS(=O)(=O)O.c1ccc(-c2ccc3c(c2)c2c4n3CCN=C4CCC2)cc1
InChIInChI=1S/C20H18N2.CH4O3S/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18;1-5(2,3)4/h1-3,5-6,9-10,13H,4,7-8,11-12H2;1H3,(H,2,3,4)
InChIKeySKLOVDQNXCPFNQ-UHFFFAOYSA-N
XLogP3.95
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarboxylic acid
CID 175205717
9-[6-(3,6-diphenylcarbazol-9-yl)-2-phenylpyrimidin-4-yl]-3,6-diphenylcarbazole
CID 59330290
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-3-(4-phenylphenyl)-6-[4-[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 158399670
9-[9-(benzenesulfonyl)-6-(3,6-diphenylcarbazol-9-yl)carbazol-3-yl]-3,6-diphenylcarbazole
CID 88878835
6-[3,5-bis(9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)phenyl]-9-phenyl-1,2,3,4-tetrahydrocarbazole
CID 58663485
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-4-phenylbenzamide
CID 7658010
4-[9-(benzenesulfonyl)-3-chloropyrido[2,3-b]indol-6-yl]phenol;ethane
CID 143951072
2-[(4-phenylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68866403
calcium;hydride;4-phenylbenzenesulfonic acid
CID 173436873
azulene;4-methylbenzenesulfonic acid
CID 172756596
9-methyl-3-(9-methylcarbazol-3-yl)-6-(4-phenylphenyl)carbazole
CID 134359342
[4-[9-[3-(4-benzoylphenyl)carbazol-9-yl]carbazol-3-yl]phenyl]-phenylmethanone
CID 155444189

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene?
The IUPAC name of methanesulfonic acid;12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene (CID 3077444) is methanesulfonic acid;12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene.
What is the SMILES notation for methanesulfonic acid;12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene?
The canonical SMILES for methanesulfonic acid;12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene is CS(=O)(=O)O.c1ccc(-c2ccc3c(c2)c2c4n3CCN=C4CCC2)cc1.
What is the InChIKey of methanesulfonic acid;12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene?
The InChIKey is SKLOVDQNXCPFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2.CH4O3S/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18;1-5(2,3)4/h1-3,5-6,9-10,13H,4,7-8,11-12H2;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene?
methanesulfonic acid;12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene has a molecular weight of 382.49 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene is sourced from PubChem (CID 3077444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).