CID 174133481

C61H52BN2OS — CID 174133481

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2ccc3c(c2-c2c4c(cc5c2oc2ccccc25)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2c(sc5ccccc25)[B]4)-c2ccccc2C3(C)C)cc1
InChIInChI=1S/C61H52BN2OS/c1-59(2,3)37-26-29-39(30-27-37)63-47-32-31-46-52(41-21-12-15-23-45(41)61(46,7)8)53(47)54-55-49(35-44-40-20-13-16-24-50(40)65-57(44)54)64(56-42-22-14-17-25-51(42)66-58(56)62-55)48-33-28-38(60(4,5)6)34-43(48)36-18-10-9-11-19-36/h9-35,63H,1-8H3
InChIKeyHYSMHPWQTWLOBL-UHFFFAOYSA-N
MW871.98 g/mol
LogP16.22
Rot. Bonds5

About CID 174133481

CID 174133481 (PubChem CID 174133481) has the molecular formula C61H52BN2OS and a molecular weight of 871.98 g/mol.

Molecular Properties

Compound NameCID 174133481
PubChem CID174133481
Molecular FormulaC61H52BN2OS
Molecular Weight871.98 g/mol
Exact Mass871.39
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2ccc3c(c2-c2c4c(cc5c2oc2ccccc25)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2c(sc5ccccc25)[B]4)-c2ccccc2C3(C)C)cc1
InChIInChI=1S/C61H52BN2OS/c1-59(2,3)37-26-29-39(30-27-37)63-47-32-31-46-52(41-21-12-15-23-45(41)61(46,7)8)53(47)54-55-49(35-44-40-20-13-16-24-50(40)65-57(44)54)64(56-42-22-14-17-25-51(42)66-58(56)62-55)48-33-28-38(60(4,5)6)34-43(48)36-18-10-9-11-19-36/h9-35,63H,1-8H3
InChIKeyHYSMHPWQTWLOBL-UHFFFAOYSA-N
XLogP16.22
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.98
LogP ≤ 516.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 174133481 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

13-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-3-oxa-21-thia-13,24-diaza-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene
CID 174130541
CID 174126446
CID 174126446
CID 174133697
CID 174133697
27-(4-tert-butyl-2-phenylphenyl)-36,36-dimethyl-9,9-diphenyl-17-oxa-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene
CID 174130421
27-(4-tert-butyl-2-phenylphenyl)-9,9-dimethyl-30-oxa-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),31,33,35,38-octadecaene
CID 174128346
19-(4-tert-butylphenyl)-34-(4-tert-butyl-2-phenylphenyl)-31,31-dimethyl-10-oxa-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.025,30]pentatriaconta-1(35),2,4,6,8,11,13,15,17,21(33),22,24(32),25,27,29-pentadecaene
CID 174128224
11-(4-tert-butyl-2-phenylphenyl)-29,29-diphenyl-21-oxa-9-thia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene
CID 174130546
CID 174015799
CID 174015799
CID 174128698
CID 174128698
CID 174018276
CID 174018276
CID 174132427
CID 174132427
CID 174124117
CID 174124117

Frequently Asked Questions

What is the IUPAC name of CID 174133481?
The IUPAC name of CID 174133481 (CID 174133481) is not available.
What is the SMILES notation for CID 174133481?
The canonical SMILES for CID 174133481 is CC(C)(C)c1ccc(Nc2ccc3c(c2-c2c4c(cc5c2oc2ccccc25)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2c(sc5ccccc25)[B]4)-c2ccccc2C3(C)C)cc1.
What is the InChIKey of CID 174133481?
The InChIKey is HYSMHPWQTWLOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H52BN2OS/c1-59(2,3)37-26-29-39(30-27-37)63-47-32-31-46-52(41-21-12-15-23-45(41)61(46,7)8)53(47)54-55-49(35-44-40-20-13-16-24-50(40)65-57(44)54)64(56-42-22-14-17-25-51(42)66-58(56)62-55)48-33-28-38(60(4,5)6)34-43(48)36-18-10-9-11-19-36/h9-35,63H,1-8H3.
What are the key properties of CID 174133481?
CID 174133481 has a molecular weight of 871.98 g/mol, XLogP of 16.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174133481 is sourced from PubChem (CID 174133481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).