benzene;S-[2-ethynyl-1,6-dimethyl-3-[(Z)-prop-1-enyl]inden-1-yl]thiohydroxylamine;1-methyl-2-(4-methylphenyl)benzene;2'-methyl-10-phenylspiro[acridine-9,9'-fluorene]

C68H60N2S — CID 145212885

IUPACbenzene;S-[2-ethynyl-1,6-dimethyl-3-[(Z)-prop-1-enyl]inden-1-yl]thiohydroxylamine;1-methyl-2-(4-methylphenyl)benzene;2'-methyl-10-phenylspiro[acridine-9,9'-fluorene]
SMILESC#CC1=C(/C=C\C)c2ccc(C)cc2C1(C)SN.Cc1ccc(-c2ccccc2C)cc1.Cc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2N(c2ccccc2)c2ccccc21.c1ccccc1
InChIInChI=1S/C32H23N.C16H17NS.C14H14.C6H6/c1-22-19-20-25-24-13-5-6-14-26(24)32(29(25)21-22)27-15-7-9-17-30(27)33(23-11-3-2-4-12-23)31-18-10-8-16-28(31)32;1-5-7-12-13-9-8-11(3)10-15(13)16(4,18-17)14(12)6-2;1-11-7-9-13(10-8-11)14-6-4-3-5-12(14)2;1-2-4-6-5-3-1/h2-21H,1H3;2,5,7-10H,17H2,1,3-4H3;3-10H,1-2H3;1-6H/b;7-5-;;
InChIKeyWYQJNABOVIKPGZ-NOTWYVFUSA-N
MW937.31 g/mol
LogP17.59
Rot. Bonds4

About benzene;S-[2-ethynyl-1,6-dimethyl-3-[(Z)-prop-1-enyl]inden-1-yl]thiohydroxylamine;1-methyl-2-(4-methylphenyl)benzene;2'-methyl-10-phenylspiro[acridine-9,9'-fluorene]

benzene;S-[2-ethynyl-1,6-dimethyl-3-[(Z)-prop-1-enyl]inden-1-yl]thiohydroxylamine;1-methyl-2-(4-methylphenyl)benzene;2'-methyl-10-phenylspiro[acridine-9,9'-fluorene] (PubChem CID 145212885) has the molecular formula C68H60N2S and a molecular weight of 937.31 g/mol. Its IUPAC name is benzene;S-[2-ethynyl-1,6-dimethyl-3-[(Z)-prop-1-enyl]inden-1-yl]thiohydroxylamine;1-methyl-2-(4-methylphenyl)benzene;2'-methyl-10-phenylspiro[acridine-9,9'-fluorene].

Molecular Properties

Compound Namebenzene;S-[2-ethynyl-1,6-dimethyl-3-[(Z)-prop-1-enyl]inden-1-yl]thiohydroxylamine;1-methyl-2-(4-methylphenyl)benzene;2'-methyl-10-phenylspiro[acridine-9,9'-fluorene]
PubChem CID145212885
Molecular FormulaC68H60N2S
Molecular Weight937.31 g/mol
Exact Mass936.45
IUPAC Namebenzene;S-[2-ethynyl-1,6-dimethyl-3-[(Z)-prop-1-enyl]inden-1-yl]thiohydroxylamine;1-methyl-2-(4-methylphenyl)benzene;2'-methyl-10-phenylspiro[acridine-9,9'-fluorene]
SMILESC#CC1=C(/C=C\C)c2ccc(C)cc2C1(C)SN.Cc1ccc(-c2ccccc2C)cc1.Cc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2N(c2ccccc2)c2ccccc21.c1ccccc1
InChIInChI=1S/C32H23N.C16H17NS.C14H14.C6H6/c1-22-19-20-25-24-13-5-6-14-26(24)32(29(25)21-22)27-15-7-9-17-30(27)33(23-11-3-2-4-12-23)31-18-10-8-16-28(31)32;1-5-7-12-13-9-8-11(3)10-15(13)16(4,18-17)14(12)6-2;1-11-7-9-13(10-8-11)14-6-4-3-5-12(14)2;1-2-4-6-5-3-1/h2-21H,1H3;2,5,7-10H,17H2,1,3-4H3;3-10H,1-2H3;1-6H/b;7-5-;;
InChIKeyWYQJNABOVIKPGZ-NOTWYVFUSA-N
XLogP17.59
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.31
LogP ≤ 517.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzene;S-[2-ethynyl-1,6-dimethyl-3-[(Z)-prop-1-enyl]inden-1-yl]thiohydroxylamine;1-methyl-2-(4-methylphenyl)benzene;2'-methyl-10-phenylspiro[acridine-9,9'-fluorene] with MolForge

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Related Compounds

10-phenyl-2',7'-bis(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)spiro[acridine-9,9'-fluorene]
CID 102164734
3'-[3-(4-methylphenyl)phenyl]-10-phenylspiro[acridine-9,9'-fluorene];toluene
CID 145334426
9,9-diphenylfluorene;ethane;1-fluoro-4-methylbenzene;1-fluoro-4-(4-methylphenyl)benzene;toluene;2,9,9-trimethyl-10-phenylacridine
CID 162115764
2'-(2,6-diphenylpyrimidin-4-yl)-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263417
3'-ethenyl-2-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]
CID 144911605
10-phenyl-N,N-bis[2-(4-phenylphenyl)phenyl]spiro[acridine-9,9'-fluorene]-2'-amine
CID 135166634
9,9-bis(2-methylphenyl)-10-phenylacridine
CID 59470095
2-methyl-10-(4-methylphenyl)-9,9-diphenylacridine
CID 58029188
2,2',7'-trimethyl-9,9'-spirobi[fluorene]
CID 20807057
10'-[3-methyl-4-(2-methylphenyl)phenyl]-2,2'-diphenyl-10-(4-phenylphenyl)-9,9'-spirobi[acridine]
CID 118465139
N-(9,9-diphenylfluoren-2-yl)-10-phenyl-N-[4-(2-phenylphenyl)phenyl]spiro[acridine-9,9'-fluorene]-2'-amine
CID 155240909
2'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 139521181

Frequently Asked Questions

What is the IUPAC name of benzene;S-[2-ethynyl-1,6-dimethyl-3-[(Z)-prop-1-enyl]inden-1-yl]thiohydroxylamine;1-methyl-2-(4-methylphenyl)benzene;2'-methyl-10-phenylspiro[acridine-9,9'-fluorene]?
The IUPAC name of benzene;S-[2-ethynyl-1,6-dimethyl-3-[(Z)-prop-1-enyl]inden-1-yl]thiohydroxylamine;1-methyl-2-(4-methylphenyl)benzene;2'-methyl-10-phenylspiro[acridine-9,9'-fluorene] (CID 145212885) is benzene;S-[2-ethynyl-1,6-dimethyl-3-[(Z)-prop-1-enyl]inden-1-yl]thiohydroxylamine;1-methyl-2-(4-methylphenyl)benzene;2'-methyl-10-phenylspiro[acridine-9,9'-fluorene].
What is the SMILES notation for benzene;S-[2-ethynyl-1,6-dimethyl-3-[(Z)-prop-1-enyl]inden-1-yl]thiohydroxylamine;1-methyl-2-(4-methylphenyl)benzene;2'-methyl-10-phenylspiro[acridine-9,9'-fluorene]?
The canonical SMILES for benzene;S-[2-ethynyl-1,6-dimethyl-3-[(Z)-prop-1-enyl]inden-1-yl]thiohydroxylamine;1-methyl-2-(4-methylphenyl)benzene;2'-methyl-10-phenylspiro[acridine-9,9'-fluorene] is C#CC1=C(/C=C\C)c2ccc(C)cc2C1(C)SN.Cc1ccc(-c2ccccc2C)cc1.Cc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2N(c2ccccc2)c2ccccc21.c1ccccc1.
What is the InChIKey of benzene;S-[2-ethynyl-1,6-dimethyl-3-[(Z)-prop-1-enyl]inden-1-yl]thiohydroxylamine;1-methyl-2-(4-methylphenyl)benzene;2'-methyl-10-phenylspiro[acridine-9,9'-fluorene]?
The InChIKey is WYQJNABOVIKPGZ-NOTWYVFUSA-N. The full InChI is InChI=1S/C32H23N.C16H17NS.C14H14.C6H6/c1-22-19-20-25-24-13-5-6-14-26(24)32(29(25)21-22)27-15-7-9-17-30(27)33(23-11-3-2-4-12-23)31-18-10-8-16-28(31)32;1-5-7-12-13-9-8-11(3)10-15(13)16(4,18-17)14(12)6-2;1-11-7-9-13(10-8-11)14-6-4-3-5-12(14)2;1-2-4-6-5-3-1/h2-21H,1H3;2,5,7-10H,17H2,1,3-4H3;3-10H,1-2H3;1-6H/b;7-5-;;.
What are the key properties of benzene;S-[2-ethynyl-1,6-dimethyl-3-[(Z)-prop-1-enyl]inden-1-yl]thiohydroxylamine;1-methyl-2-(4-methylphenyl)benzene;2'-methyl-10-phenylspiro[acridine-9,9'-fluorene]?
benzene;S-[2-ethynyl-1,6-dimethyl-3-[(Z)-prop-1-enyl]inden-1-yl]thiohydroxylamine;1-methyl-2-(4-methylphenyl)benzene;2'-methyl-10-phenylspiro[acridine-9,9'-fluorene] has a molecular weight of 937.31 g/mol, XLogP of 17.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;S-[2-ethynyl-1,6-dimethyl-3-[(Z)-prop-1-enyl]inden-1-yl]thiohydroxylamine;1-methyl-2-(4-methylphenyl)benzene;2'-methyl-10-phenylspiro[acridine-9,9'-fluorene] is sourced from PubChem (CID 145212885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).