CID 145291891

C62H47N3S — CID 145291891

IUPAC—
SMILESC=N/C(=N\C(=N/Cc1ccc2c(c1)C1(c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc31)c1c-2ccc2c1S/C=C\C=C/C2=C)c1ccccc1)c1ccccc1.CC
InChIInChI=1S/C60H41N3S.C2H6/c1-39-19-17-18-36-64-56-43(39)34-35-47-46-33-32-40(38-62-58(42-22-7-4-8-23-42)63-57(61-2)41-20-5-3-6-21-41)37-54(46)60(55(47)56)52-30-15-13-28-50(52)59(51-29-14-16-31-53(51)60)48-26-11-9-24-44(48)45-25-10-12-27-49(45)59;1-2/h3-37H,1-2,38H2;1-2H3/b19-17-,36-18-,62-58-,63-57-;
InChIKeyCGUCMFKAJPPSHS-BDEZHYEKSA-N
MW866.15 g/mol
LogP15.04
Rot. Bonds4

About CID 145291891

CID 145291891 (PubChem CID 145291891) has the molecular formula C62H47N3S and a molecular weight of 866.15 g/mol.

Molecular Properties

Compound NameCID 145291891
PubChem CID145291891
Molecular FormulaC62H47N3S
Molecular Weight866.15 g/mol
Exact Mass865.35
IUPAC Name—
SMILESC=N/C(=N\C(=N/Cc1ccc2c(c1)C1(c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc31)c1c-2ccc2c1S/C=C\C=C/C2=C)c1ccccc1)c1ccccc1.CC
InChIInChI=1S/C60H41N3S.C2H6/c1-39-19-17-18-36-64-56-43(39)34-35-47-46-33-32-40(38-62-58(42-22-7-4-8-23-42)63-57(61-2)41-20-5-3-6-21-41)37-54(46)60(55(47)56)52-30-15-13-28-50(52)59(51-29-14-16-31-53(51)60)48-26-11-9-24-44(48)45-25-10-12-27-49(45)59;1-2/h3-37H,1-2,38H2;1-2H3/b19-17-,36-18-,62-58-,63-57-;
InChIKeyCGUCMFKAJPPSHS-BDEZHYEKSA-N
XLogP15.04
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.15
LogP ≤ 515.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[N-[[7'-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]methyl]-C-(4-phenylphenyl)carbonimidoyl]-N-methylidene-4-phenylbenzenecarboximidamide
CID 139376532
N-methylidene-4-phenyl-N'-[C-phenyl-N-[[3-(9-phenylfluoren-9-yl)phenyl]methyl]carbonimidoyl]benzenecarboximidamide
CID 138642968
N'-[N-[[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide
CID 142519466
N-methylidene-4-phenyl-N'-[C-(4-phenylphenyl)-N-[[8-(N-(4-phenylphenyl)anilino)-9H-fluoren-2-yl]methyl]carbonimidoyl]benzenecarboximidamide
CID 170096159
2'-ethyl-9,9-dimethylspiro[anthracene-10,9'-fluorene]
CID 142481262
N'-(N-benzyl-C-cyclohexa-1,3-dien-1-ylcarbonimidoyl)-6-methyl-N-methylidene-9H-fluorene-1-carboximidamide;2'-methyl-3'-(2-methylphenyl)-9,9'-spirobi[fluorene]
CID 144953469
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(3-methylphenyl)phenyl]benzenecarboximidamide
CID 142293920
N'-[C-cyclohexa-1,5-dien-1-yl-N-[(6-methyl-9H-fluoren-1-yl)methyl]carbonimidoyl]-N-methylidenebenzenecarboximidamide
CID 144953404
N'-(cyclohexa-1,5-dien-1-ylmethyl)-4-[11-[(2Z,4Z)-hepta-2,4,6-trienyl]benzo[a]fluoren-11-yl]-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide;ethane
CID 145186871
N'-(N-benzyl-C-methylcarbonimidoyl)-N-methylidenebenzenecarboximidamide;ethane
CID 144831026
N-[(3,5-diphenylphenyl)-(methylamino)methyl]-3,5-diphenyl-N'-(9,9'-spirobi[fluorene]-2-ylmethyl)benzenecarboximidamide;ethane
CID 155711938
N'-benzyl-N-methylidene-2'-prop-1-en-2-ylspiro[5,6-dihydrofluorene-9,9'-fluorene]-2-carboximidamide
CID 166990759

Frequently Asked Questions

What is the IUPAC name of CID 145291891?
The IUPAC name of CID 145291891 (CID 145291891) is not available.
What is the SMILES notation for CID 145291891?
The canonical SMILES for CID 145291891 is C=N/C(=N\C(=N/Cc1ccc2c(c1)C1(c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc31)c1c-2ccc2c1S/C=C\C=C/C2=C)c1ccccc1)c1ccccc1.CC.
What is the InChIKey of CID 145291891?
The InChIKey is CGUCMFKAJPPSHS-BDEZHYEKSA-N. The full InChI is InChI=1S/C60H41N3S.C2H6/c1-39-19-17-18-36-64-56-43(39)34-35-47-46-33-32-40(38-62-58(42-22-7-4-8-23-42)63-57(61-2)41-20-5-3-6-21-41)37-54(46)60(55(47)56)52-30-15-13-28-50(52)59(51-29-14-16-31-53(51)60)48-26-11-9-24-44(48)45-25-10-12-27-49(45)59;1-2/h3-37H,1-2,38H2;1-2H3/b19-17-,36-18-,62-58-,63-57-;.
What are the key properties of CID 145291891?
CID 145291891 has a molecular weight of 866.15 g/mol, XLogP of 15.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145291891 is sourced from PubChem (CID 145291891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).