CID 171749653

C47H52BN2 — CID 171749653

IUPAC—
SMILESCc1ccc2c(c1-c1cc(C(C)(C)C)cc3c1[nH]c1ccc(C(C)(C)C)cc13)[B]c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13
InChIInChI=1S/C47H52BN2/c1-26-14-18-39-41(40(26)35-24-29(46(8,9)10)22-33-31-20-27(44(2,3)4)15-17-37(31)49-42(33)35)48-36-25-30(47(11,12)13)23-34-32-21-28(45(5,6)7)16-19-38(32)50(39)43(34)36/h14-25,49H,1-13H3
InChIKeyLEWDFSXBHJONMS-UHFFFAOYSA-N
MW655.76 g/mol
LogP11.55
Rot. Bonds1

About CID 171749653

CID 171749653 (PubChem CID 171749653) has the molecular formula C47H52BN2 and a molecular weight of 655.76 g/mol.

Molecular Properties

Compound NameCID 171749653
PubChem CID171749653
Molecular FormulaC47H52BN2
Molecular Weight655.76 g/mol
Exact Mass655.42
IUPAC Name—
SMILESCc1ccc2c(c1-c1cc(C(C)(C)C)cc3c1[nH]c1ccc(C(C)(C)C)cc13)[B]c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13
InChIInChI=1S/C47H52BN2/c1-26-14-18-39-41(40(26)35-24-29(46(8,9)10)22-33-31-20-27(44(2,3)4)15-17-37(31)49-42(33)35)48-36-25-30(47(11,12)13)23-34-32-21-28(45(5,6)7)16-19-38(32)50(39)43(34)36/h14-25,49H,1-13H3
InChIKeyLEWDFSXBHJONMS-UHFFFAOYSA-N
XLogP11.55
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.76
LogP ≤ 511.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 171749711
CID 171749711
CID 171749718
CID 171749718
CID 171749657
CID 171749657
3,6-bis(4-tert-butylphenyl)-9-[5-(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butyl-9H-carbazol-1-yl)phenyl]carbazole
CID 166084596
3,6-ditert-butyl-1-(2,5-dichloro-3-fluorophenyl)-9H-carbazole
CID 166084575
2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole
CID 132916412
3,6-ditert-butyl-9-[6-(3-tert-butyl-6-methylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole
CID 153353487
CID 174133334
CID 174133334
3,6-dichloro-1-(3,6-dichlorocarbazol-9-yl)-9H-carbazole
CID 122387908
CID 174017872
CID 174017872
6,11,20,25-tetratert-butyl-16-(5-tert-butyl-2-methylphenyl)-17-(4-tert-butylphenyl)-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3(8),4,6,9(29),10,12,16,18(28),19,21,23(27),24-tridecaene
CID 170689789
1,4-bis(3,6-ditert-butylcarbazol-9-yl)phenazine
CID 140917926

Frequently Asked Questions

What is the IUPAC name of CID 171749653?
The IUPAC name of CID 171749653 (CID 171749653) is not available.
What is the SMILES notation for CID 171749653?
The canonical SMILES for CID 171749653 is Cc1ccc2c(c1-c1cc(C(C)(C)C)cc3c1[nH]c1ccc(C(C)(C)C)cc13)[B]c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13.
What is the InChIKey of CID 171749653?
The InChIKey is LEWDFSXBHJONMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52BN2/c1-26-14-18-39-41(40(26)35-24-29(46(8,9)10)22-33-31-20-27(44(2,3)4)15-17-37(31)49-42(33)35)48-36-25-30(47(11,12)13)23-34-32-21-28(45(5,6)7)16-19-38(32)50(39)43(34)36/h14-25,49H,1-13H3.
What are the key properties of CID 171749653?
CID 171749653 has a molecular weight of 655.76 g/mol, XLogP of 11.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171749653 is sourced from PubChem (CID 171749653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).