CID 174117794

C47H19B15N2 — CID 174117794

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2c3ccccc3c(-c3c([B])c([B])c([B])c([B])c3[B])c3cc(-c4ccc(-c5ccc(-n6c(C([B])([B])C([B])([B])[B])nc7ccccc76)cc5)cc4)ccc23)c([B])c1[B]
InChIInChI=1S/C47H19B15N2/c48-35-33(36(49)40(53)43(56)39(35)52)31-25-5-1-2-6-26(25)32(34-37(50)41(54)44(57)42(55)38(34)51)28-19-23(15-18-27(28)31)22-11-9-20(10-12-22)21-13-16-24(17-14-21)64-30-8-4-3-7-29(30)63-45(64)46(58,59)47(60,61)62/h1-19H
InChIKeyROAAWGHWHNKIFN-UHFFFAOYSA-N
MW773.86 g/mol
LogP-1.99
Rot. Bonds7

About CID 174117794

CID 174117794 (PubChem CID 174117794) has the molecular formula C47H19B15N2 and a molecular weight of 773.86 g/mol.

Molecular Properties

Compound NameCID 174117794
PubChem CID174117794
Molecular FormulaC47H19B15N2
Molecular Weight773.86 g/mol
Exact Mass776.29
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2c3ccccc3c(-c3c([B])c([B])c([B])c([B])c3[B])c3cc(-c4ccc(-c5ccc(-n6c(C([B])([B])C([B])([B])[B])nc7ccccc76)cc5)cc4)ccc23)c([B])c1[B]
InChIInChI=1S/C47H19B15N2/c48-35-33(36(49)40(53)43(56)39(35)52)31-25-5-1-2-6-26(25)32(34-37(50)41(54)44(57)42(55)38(34)51)28-19-23(15-18-27(28)31)22-11-9-20(10-12-22)21-13-16-24(17-14-21)64-30-8-4-3-7-29(30)63-45(64)46(58,59)47(60,61)62/h1-19H
InChIKeyROAAWGHWHNKIFN-UHFFFAOYSA-N
XLogP-1.99
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500773.86
LogP ≤ 5-1.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

CID 174117789
CID 174117789
2-tert-butyl-1-[4-(2,10-diphenylanthracen-9-yl)phenyl]benzimidazole
CID 166043099
CID 174118071
CID 174118071
CID 174118971
CID 174118971
1-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953815
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole
CID 20771538
CID 174118268
CID 174118268
CID 174118222
CID 174118222
CID 174118953
CID 174118953
1-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169070489
CID 174118212
CID 174118212
2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 166043045

Frequently Asked Questions

What is the IUPAC name of CID 174117794?
The IUPAC name of CID 174117794 (CID 174117794) is not available.
What is the SMILES notation for CID 174117794?
The canonical SMILES for CID 174117794 is [B]c1c([B])c([B])c(-c2c3ccccc3c(-c3c([B])c([B])c([B])c([B])c3[B])c3cc(-c4ccc(-c5ccc(-n6c(C([B])([B])C([B])([B])[B])nc7ccccc76)cc5)cc4)ccc23)c([B])c1[B].
What is the InChIKey of CID 174117794?
The InChIKey is ROAAWGHWHNKIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H19B15N2/c48-35-33(36(49)40(53)43(56)39(35)52)31-25-5-1-2-6-26(25)32(34-37(50)41(54)44(57)42(55)38(34)51)28-19-23(15-18-27(28)31)22-11-9-20(10-12-22)21-13-16-24(17-14-21)64-30-8-4-3-7-29(30)63-45(64)46(58,59)47(60,61)62/h1-19H.
What are the key properties of CID 174117794?
CID 174117794 has a molecular weight of 773.86 g/mol, XLogP of -1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174117794 is sourced from PubChem (CID 174117794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).