CID 174126446

C59H52BN2O — CID 174126446

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2ccc3c(c2-c2cc4ccccc4c4c2[B]c2c(oc5ccccc25)N4c2ccc(C(C)(C)C)cc2-c2ccccc2)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C59H52BN2O/c1-57(2,3)38-26-29-40(30-27-38)61-48-32-31-43-42-22-14-16-24-47(42)59(7,8)52(43)51(48)46-34-37-20-12-13-21-41(37)55-53(46)60-54-44-23-15-17-25-50(44)63-56(54)62(55)49-33-28-39(58(4,5)6)35-45(49)36-18-10-9-11-19-36/h9-35,61H,1-8H3
InChIKeyMNJPXTDLKLFWOU-UHFFFAOYSA-N
MW815.89 g/mol
LogP15.00
Rot. Bonds5

About CID 174126446

CID 174126446 (PubChem CID 174126446) has the molecular formula C59H52BN2O and a molecular weight of 815.89 g/mol.

Molecular Properties

Compound NameCID 174126446
PubChem CID174126446
Molecular FormulaC59H52BN2O
Molecular Weight815.89 g/mol
Exact Mass815.42
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2ccc3c(c2-c2cc4ccccc4c4c2[B]c2c(oc5ccccc25)N4c2ccc(C(C)(C)C)cc2-c2ccccc2)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C59H52BN2O/c1-57(2,3)38-26-29-40(30-27-38)61-48-32-31-43-42-22-14-16-24-47(42)59(7,8)52(43)51(48)46-34-37-20-12-13-21-41(37)55-53(46)60-54-44-23-15-17-25-50(44)63-56(54)62(55)49-33-28-39(58(4,5)6)35-45(49)36-18-10-9-11-19-36/h9-35,61H,1-8H3
InChIKeyMNJPXTDLKLFWOU-UHFFFAOYSA-N
XLogP15.00
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.89
LogP ≤ 515.00
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 174133481
CID 174133481
14-tert-butyl-30-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-27,27-dimethyl-9-oxa-11,30-diaza-1-boraoctacyclo[14.14.1.02,10.03,8.012,31.017,29.020,28.021,26]hentriaconta-2(10),3,5,7,12,14,16(31),17(29),18,20(28),21,23,25-tridecaene
CID 174124729
CID 174018276
CID 174018276
CID 174132436
CID 174132436
CID 174118929
CID 174118929
CID 174127386
CID 174127386
CID 174127363
CID 174127363
N-(4-tert-butyl-2-phenylphenyl)-9,9-dimethylfluoren-3-amine
CID 164550755
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
CID 174132427
CID 174132427
37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-21,21-dimethyl-3-oxa-32-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.025,33.026,31]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25(33),26,28,30,34-hexadecaene
CID 174128679
37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-9-oxa-14-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.03,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),3,5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene
CID 174128681

Frequently Asked Questions

What is the IUPAC name of CID 174126446?
The IUPAC name of CID 174126446 (CID 174126446) is not available.
What is the SMILES notation for CID 174126446?
The canonical SMILES for CID 174126446 is CC(C)(C)c1ccc(Nc2ccc3c(c2-c2cc4ccccc4c4c2[B]c2c(oc5ccccc25)N4c2ccc(C(C)(C)C)cc2-c2ccccc2)C(C)(C)c2ccccc2-3)cc1.
What is the InChIKey of CID 174126446?
The InChIKey is MNJPXTDLKLFWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H52BN2O/c1-57(2,3)38-26-29-40(30-27-38)61-48-32-31-43-42-22-14-16-24-47(42)59(7,8)52(43)51(48)46-34-37-20-12-13-21-41(37)55-53(46)60-54-44-23-15-17-25-50(44)63-56(54)62(55)49-33-28-39(58(4,5)6)35-45(49)36-18-10-9-11-19-36/h9-35,61H,1-8H3.
What are the key properties of CID 174126446?
CID 174126446 has a molecular weight of 815.89 g/mol, XLogP of 15.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174126446 is sourced from PubChem (CID 174126446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).