CID 174132427

C61H58BN2O — CID 174132427

IUPAC—
SMILESCc1ccccc1-c1cc(-c2ccc(C(C)(C)C)cc2Nc2ccc(C(C)(C)C)cc2)c2c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(ccc3oc4ccccc4c13)[B]2
InChIInChI=1S/C61H58BN2O/c1-38-18-14-15-21-45(38)40-34-49(46-30-26-43(61(8,9)10)37-51(46)63-44-28-24-41(25-29-44)59(2,3)4)57-53(35-40)64(52-32-27-42(60(5,6)7)36-48(52)39-19-12-11-13-20-39)58-50(62-57)31-33-55-56(58)47-22-16-17-23-54(47)65-55/h11-37,63H,1-10H3
InChIKeyKNDBXCKRLXJWBG-UHFFFAOYSA-N
MW845.96 g/mol
LogP15.97
Rot. Bonds6

About CID 174132427

CID 174132427 (PubChem CID 174132427) has the molecular formula C61H58BN2O and a molecular weight of 845.96 g/mol.

Molecular Properties

Compound NameCID 174132427
PubChem CID174132427
Molecular FormulaC61H58BN2O
Molecular Weight845.96 g/mol
Exact Mass845.46
IUPAC Name—
SMILESCc1ccccc1-c1cc(-c2ccc(C(C)(C)C)cc2Nc2ccc(C(C)(C)C)cc2)c2c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(ccc3oc4ccccc4c13)[B]2
InChIInChI=1S/C61H58BN2O/c1-38-18-14-15-21-45(38)40-34-49(46-30-26-43(61(8,9)10)37-51(46)63-44-28-24-41(25-29-44)59(2,3)4)57-53(35-40)64(52-32-27-42(60(5,6)7)36-48(52)39-19-12-11-13-20-39)58-50(62-57)31-33-55-56(58)47-22-16-17-23-54(47)65-55/h11-37,63H,1-10H3
InChIKeyKNDBXCKRLXJWBG-UHFFFAOYSA-N
XLogP15.97
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.96
LogP ≤ 515.97
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

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CID 174132436
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CID 174017629
CID 174133031
CID 174133031
15-(4-tert-butylphenyl)-26-(4-tert-butyl-2-phenylphenyl)-29-(2-methylphenyl)-18-oxa-10-thia-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene
CID 174124711
CID 174133481
CID 174133481
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
24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene
CID 174123696
CID 174126446
CID 174126446
CID 174147504
CID 174147504
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
CID 174131617
CID 174131617
CID 174018276
CID 174018276

Frequently Asked Questions

What is the IUPAC name of CID 174132427?
The IUPAC name of CID 174132427 (CID 174132427) is not available.
What is the SMILES notation for CID 174132427?
The canonical SMILES for CID 174132427 is Cc1ccccc1-c1cc(-c2ccc(C(C)(C)C)cc2Nc2ccc(C(C)(C)C)cc2)c2c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(ccc3oc4ccccc4c13)[B]2.
What is the InChIKey of CID 174132427?
The InChIKey is KNDBXCKRLXJWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H58BN2O/c1-38-18-14-15-21-45(38)40-34-49(46-30-26-43(61(8,9)10)37-51(46)63-44-28-24-41(25-29-44)59(2,3)4)57-53(35-40)64(52-32-27-42(60(5,6)7)36-48(52)39-19-12-11-13-20-39)58-50(62-57)31-33-55-56(58)47-22-16-17-23-54(47)65-55/h11-37,63H,1-10H3.
What are the key properties of CID 174132427?
CID 174132427 has a molecular weight of 845.96 g/mol, XLogP of 15.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174132427 is sourced from PubChem (CID 174132427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).