CID 174132436

C64H56BN2O — CID 174132436

IUPAC—
SMILESCc1cccc(C)c1-c1cc(-c2ccc(-c3ccccc3)cc2Nc2ccc(C(C)(C)C)cc2)c2c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc3oc4ccccc4c3c1[B]2
InChIInChI=1S/C64H56BN2O/c1-40-18-17-19-41(2)59(40)45-36-52(49-32-26-44(42-20-11-9-12-21-42)37-53(49)66-48-30-27-46(28-31-48)63(3,4)5)61-56(38-45)67(54-33-29-47(64(6,7)8)39-51(54)43-22-13-10-14-23-43)55-34-35-58-60(62(55)65-61)50-24-15-16-25-57(50)68-58/h9-39,66H,1-8H3
InChIKeyZZCBVEXYGBLYQA-UHFFFAOYSA-N
MW879.98 g/mol
LogP16.65
Rot. Bonds7

About CID 174132436

CID 174132436 (PubChem CID 174132436) has the molecular formula C64H56BN2O and a molecular weight of 879.98 g/mol.

Molecular Properties

Compound NameCID 174132436
PubChem CID174132436
Molecular FormulaC64H56BN2O
Molecular Weight879.98 g/mol
Exact Mass879.45
IUPAC Name—
SMILESCc1cccc(C)c1-c1cc(-c2ccc(-c3ccccc3)cc2Nc2ccc(C(C)(C)C)cc2)c2c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc3oc4ccccc4c3c1[B]2
InChIInChI=1S/C64H56BN2O/c1-40-18-17-19-41(2)59(40)45-36-52(49-32-26-44(42-20-11-9-12-21-42)37-53(49)66-48-30-27-46(28-31-48)63(3,4)5)61-56(38-45)67(54-33-29-47(64(6,7)8)39-51(54)43-22-13-10-14-23-43)55-34-35-58-60(62(55)65-61)50-24-15-16-25-57(50)68-58/h9-39,66H,1-8H3
InChIKeyZZCBVEXYGBLYQA-UHFFFAOYSA-N
XLogP16.65
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.98
LogP ≤ 516.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174132427
CID 174132427
CID 174133031
CID 174133031
CID 174126446
CID 174126446
27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-24-phenyl-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene
CID 174123439
N-(8-tert-butyldibenzofuran-1-yl)-8-phenyldibenzofuran-1-amine
CID 176759764
N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-5-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaen-23-amine
CID 174123837
4-[7-tert-butyl-9,9-dimethyl-4-(2-methylphenyl)fluoren-3-yl]-3-N-(4-dibenzofuran-1-ylphenyl)-1-N-(2-phenylphenyl)benzene-1,3-diamine
CID 170141282
11-(4-tert-butylphenyl)-4,18-di(dibenzofuran-1-yl)-8,14-bis[2-(4-phenylphenyl)dibenzofuran-1-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 177067528
4,17-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(4-dibenzofuran-2-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 170723314
N-(7-tert-butyldibenzofuran-1-yl)-8-phenyldibenzofuran-1-amine
CID 168759232
CID 174017629
CID 174017629
23-tert-butyl-27-(4-tert-butylphenyl)-18-phenyl-15-(2-phenylphenyl)-10-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaene
CID 174123595

Frequently Asked Questions

What is the IUPAC name of CID 174132436?
The IUPAC name of CID 174132436 (CID 174132436) is not available.
What is the SMILES notation for CID 174132436?
The canonical SMILES for CID 174132436 is Cc1cccc(C)c1-c1cc(-c2ccc(-c3ccccc3)cc2Nc2ccc(C(C)(C)C)cc2)c2c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc3oc4ccccc4c3c1[B]2.
What is the InChIKey of CID 174132436?
The InChIKey is ZZCBVEXYGBLYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56BN2O/c1-40-18-17-19-41(2)59(40)45-36-52(49-32-26-44(42-20-11-9-12-21-42)37-53(49)66-48-30-27-46(28-31-48)63(3,4)5)61-56(38-45)67(54-33-29-47(64(6,7)8)39-51(54)43-22-13-10-14-23-43)55-34-35-58-60(62(55)65-61)50-24-15-16-25-57(50)68-58/h9-39,66H,1-8H3.
What are the key properties of CID 174132436?
CID 174132436 has a molecular weight of 879.98 g/mol, XLogP of 16.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174132436 is sourced from PubChem (CID 174132436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).