CID 174118594

C49H19B13N2 — CID 174118594

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2ccc(-c3c4c([B])c([B])c([B])c([B])c4c(-c4ccc(-c5nc6ccccc6n5-c5cccc6ccccc56)cc4)c4c([B])c([B])c([B])c([B])c34)cc2)c([B])c1[B]
InChIInChI=1S/C49H19B13N2/c50-36-31(37(51)43(57)48(62)42(36)56)23-14-12-21(13-15-23)29-32-34(40(54)46(60)44(58)38(32)52)30(35-33(29)39(53)45(59)47(61)41(35)55)22-16-18-24(19-17-22)49-63-26-9-3-4-10-28(26)64(49)27-11-5-7-20-6-1-2-8-25(20)27/h1-19H
InChIKeyHEKLQICOZZUIBK-UHFFFAOYSA-N
MW776.26 g/mol
LogP-2.53
Rot. Bonds5

About CID 174118594

CID 174118594 (PubChem CID 174118594) has the molecular formula C49H19B13N2 and a molecular weight of 776.26 g/mol.

Molecular Properties

Compound NameCID 174118594
PubChem CID174118594
Molecular FormulaC49H19B13N2
Molecular Weight776.26 g/mol
Exact Mass778.28
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2ccc(-c3c4c([B])c([B])c([B])c([B])c4c(-c4ccc(-c5nc6ccccc6n5-c5cccc6ccccc56)cc4)c4c([B])c([B])c([B])c([B])c34)cc2)c([B])c1[B]
InChIInChI=1S/C49H19B13N2/c50-36-31(37(51)43(57)48(62)42(36)56)23-14-12-21(13-15-23)29-32-34(40(54)46(60)44(58)38(32)52)30(35-33(29)39(53)45(59)47(61)41(35)55)22-16-18-24(19-17-22)49-63-26-9-3-4-10-28(26)64(49)27-11-5-7-20-6-1-2-8-25(20)27/h1-19H
InChIKeyHEKLQICOZZUIBK-UHFFFAOYSA-N
XLogP-2.53
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500776.26
LogP ≤ 5-2.53
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'}

Analyze CID 174118594 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

1-naphthalen-1-yl-2-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole
CID 170236310
1-naphthalen-1-yl-2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 169070654
CID 174119654
CID 174119654
1-[10-naphthalen-1-yl-8-(2-phenylbenzimidazol-1-yl)anthracen-1-yl]-2-phenylbenzimidazole
CID 148932878
2-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-1-naphthalen-1-ylbenzimidazole
CID 170236221
2-[6-[10-(9,10-dinaphthalen-2-ylanthracen-2-yl)anthracen-9-yl]naphthalen-2-yl]-1-naphthalen-1-ylbenzimidazole;2-[6-[10-(9,10-dinaphthalen-2-ylanthracen-2-yl)anthracen-9-yl]naphthalen-2-yl]-1-(4-phenylphenyl)benzimidazole;2-[3-[10-(9,10-dinaphthalen-2-ylanthracen-2-yl)anthracen-9-yl]phenyl]-1-(4-phenylphenyl)benzimidazole;2-[4-[10-(9,10-dinaphthalen-2-ylanthracen-2-yl)anthracen-9-yl]phenyl]-1-(4-phenylphenyl)benzimidazole
CID 160943887
2-[4-[1,3,4,5,6,7,8-heptadeuterio-9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-1-naphthalen-1-ylbenzimidazole
CID 169070688
2-phenyl-1-[8-(2-phenylbenzimidazol-1-yl)-10-(4-phenylnaphthalen-2-yl)anthracen-1-yl]benzimidazole
CID 155333469
2-(4-methylphenyl)-1-naphthalen-1-ylimidazo[4,5-c]pyridine
CID 68643489
CID 174119174
CID 174119174
CID 174118971
CID 174118971
1,2-bis(4-naphthalen-1-ylphenyl)benzimidazole
CID 58106321

Frequently Asked Questions

What is the IUPAC name of CID 174118594?
The IUPAC name of CID 174118594 (CID 174118594) is not available.
What is the SMILES notation for CID 174118594?
The canonical SMILES for CID 174118594 is [B]c1c([B])c([B])c(-c2ccc(-c3c4c([B])c([B])c([B])c([B])c4c(-c4ccc(-c5nc6ccccc6n5-c5cccc6ccccc56)cc4)c4c([B])c([B])c([B])c([B])c34)cc2)c([B])c1[B].
What is the InChIKey of CID 174118594?
The InChIKey is HEKLQICOZZUIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H19B13N2/c50-36-31(37(51)43(57)48(62)42(36)56)23-14-12-21(13-15-23)29-32-34(40(54)46(60)44(58)38(32)52)30(35-33(29)39(53)45(59)47(61)41(35)55)22-16-18-24(19-17-22)49-63-26-9-3-4-10-28(26)64(49)27-11-5-7-20-6-1-2-8-25(20)27/h1-19H.
What are the key properties of CID 174118594?
CID 174118594 has a molecular weight of 776.26 g/mol, XLogP of -2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174118594 is sourced from PubChem (CID 174118594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).