CID 177436668

C60H66BN3P — CID 177436668

IUPAC—
SMILESCc1cc(C)cc(-c2cccc(-c3cc(C)cc(C)c3)c2P2[C@@H](c3ccccc3N/C(=N/c3c(C(C)C)cccc3C(C)C)c3ccccc3)[B]N2c2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C60H66BN3P/c1-37(2)48-24-18-25-49(38(3)4)56(48)63-60(45-21-14-13-15-22-45)62-55-30-17-16-23-54(55)59-61-64(57-50(39(5)6)26-19-27-51(57)40(7)8)65(59)58-52(46-33-41(9)31-42(10)34-46)28-20-29-53(58)47-35-43(11)32-44(12)36-47/h13-40,59H,1-12H3,(H,62,63)/t59-,65?/m0/s1
InChIKeyVXVMKAAAHCYRBD-CLSXVOHKSA-N
MW870.99 g/mol
LogP16.80
Rot. Bonds12

About CID 177436668

CID 177436668 (PubChem CID 177436668) has the molecular formula C60H66BN3P and a molecular weight of 870.99 g/mol.

Molecular Properties

Compound NameCID 177436668
PubChem CID177436668
Molecular FormulaC60H66BN3P
Molecular Weight870.99 g/mol
Exact Mass870.51
IUPAC Name—
SMILESCc1cc(C)cc(-c2cccc(-c3cc(C)cc(C)c3)c2P2[C@@H](c3ccccc3N/C(=N/c3c(C(C)C)cccc3C(C)C)c3ccccc3)[B]N2c2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C60H66BN3P/c1-37(2)48-24-18-25-49(38(3)4)56(48)63-60(45-21-14-13-15-22-45)62-55-30-17-16-23-54(55)59-61-64(57-50(39(5)6)26-19-27-51(57)40(7)8)65(59)58-52(46-33-41(9)31-42(10)34-46)28-20-29-53(58)47-35-43(11)32-44(12)36-47/h13-40,59H,1-12H3,(H,62,63)/t59-,65?/m0/s1
InChIKeyVXVMKAAAHCYRBD-CLSXVOHKSA-N
XLogP16.80
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.99
LogP ≤ 516.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 177436668 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-diphenylphosphanylphenyl)-N'-[2,6-di(propan-2-yl)phenyl]benzenecarboximidamide
CID 132582428
N'-[2,6-di(propan-2-yl)phenyl]-N-[2-[N-[2,6-di(propan-2-yl)phenyl]-C-phenylcarbonimidoyl]anilino]benzenecarboximidamide
CID 87703997
N-[N-[2,6-di(propan-2-yl)phenyl]-C-phenylcarbonimidoyl]benzamide
CID 136845607
N'-methyl-N-(2-propan-2-ylphenyl)benzenecarboximidamide
CID 8007615
N-[2,6-di(propan-2-yl)phenyl]benzenecarboximidoyl chloride
CID 22596623
2-N,3-N-bis[2,6-bis(3,5-dimethylphenyl)phenyl]butane-2,3-diimine
CID 101105099
1-(3-bromophenyl)-N-[2,6-di(propan-2-yl)phenyl]-1-phenylmethanimine
CID 58238566
bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);nickel;toluene
CID 139138147
bis([2,6-di(propan-2-yl)phenyl]-[N-[2,6-di(propan-2-yl)phenyl]-C-phenylcarbonimidoyl]azanide);molybdenum
CID 139115698
1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[2,6-di(propan-2-yl)phenyl]-1-phenylmethanimine
CID 130350375
3-[2,6-di(propan-2-yl)phenyl]imino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1-phenylbutan-1-one
CID 139257943
1-(3,5-dimethylpyrazol-1-yl)-N-[2,6-di(propan-2-yl)phenyl]-1-phenylmethanimine
CID 102025834

Frequently Asked Questions

What is the IUPAC name of CID 177436668?
The IUPAC name of CID 177436668 (CID 177436668) is not available.
What is the SMILES notation for CID 177436668?
The canonical SMILES for CID 177436668 is Cc1cc(C)cc(-c2cccc(-c3cc(C)cc(C)c3)c2P2[C@@H](c3ccccc3N/C(=N/c3c(C(C)C)cccc3C(C)C)c3ccccc3)[B]N2c2c(C(C)C)cccc2C(C)C)c1.
What is the InChIKey of CID 177436668?
The InChIKey is VXVMKAAAHCYRBD-CLSXVOHKSA-N. The full InChI is InChI=1S/C60H66BN3P/c1-37(2)48-24-18-25-49(38(3)4)56(48)63-60(45-21-14-13-15-22-45)62-55-30-17-16-23-54(55)59-61-64(57-50(39(5)6)26-19-27-51(57)40(7)8)65(59)58-52(46-33-41(9)31-42(10)34-46)28-20-29-53(58)47-35-43(11)32-44(12)36-47/h13-40,59H,1-12H3,(H,62,63)/t59-,65?/m0/s1.
What are the key properties of CID 177436668?
CID 177436668 has a molecular weight of 870.99 g/mol, XLogP of 16.80, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177436668 is sourced from PubChem (CID 177436668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).