CID 174095857

C54H27B7N2S — CID 174095857

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3ccc(-c5ccccc5)cc3n4-c3ccc(-c4ccccc4)cc3)c([B])c([B])c1n2-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C54H27B7N2S/c55-46-43(47(56)51(60)53-44(46)45-48(57)49(58)50(59)52(61)54(45)63(53)34-21-24-42-38(27-34)36-13-7-8-14-41(36)64-42)32-18-23-39-37(25-32)35-22-17-31(29-11-5-2-6-12-29)26-40(35)62(39)33-19-15-30(16-20-33)28-9-3-1-4-10-28/h1-27H
InChIKeyXMRHGNBAPBIJOS-UHFFFAOYSA-N
MW811.58 g/mol
LogP6.81
Rot. Bonds5

About CID 174095857

CID 174095857 (PubChem CID 174095857) has the molecular formula C54H27B7N2S and a molecular weight of 811.58 g/mol.

Molecular Properties

Compound NameCID 174095857
PubChem CID174095857
Molecular FormulaC54H27B7N2S
Molecular Weight811.58 g/mol
Exact Mass812.25
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3ccc(-c5ccccc5)cc3n4-c3ccc(-c4ccccc4)cc3)c([B])c([B])c1n2-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C54H27B7N2S/c55-46-43(47(56)51(60)53-44(46)45-48(57)49(58)50(59)52(61)54(45)63(53)34-21-24-42-38(27-34)36-13-7-8-14-41(36)64-42)32-18-23-39-37(25-32)35-22-17-31(29-11-5-2-6-12-29)26-40(35)62(39)33-19-15-30(16-20-33)28-9-3-1-4-10-28/h1-27H
InChIKeyXMRHGNBAPBIJOS-UHFFFAOYSA-N
XLogP6.81
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.58
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174095915
CID 174095915
CID 174096130
CID 174096130
CID 174096976
CID 174096976
3-carbazol-9-yl-9-dibenzothiophen-2-yl-6-(6,9-diphenylcarbazol-3-yl)carbazole
CID 71232534
3-[9-(3-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 138475005
6-(9-dibenzothiophen-2-ylcarbazol-3-yl)-2-phenyl-9-(2-phenylphenyl)carbazole
CID 170072587
3-(9-dibenzothiophen-3-ylcarbazol-3-yl)-6-phenyl-9-(4-phenylphenyl)carbazole
CID 170072646
9-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-3-(3-phenylphenyl)carbazole
CID 163975488
CID 174151035
CID 174151035
9-dibenzothiophen-2-yl-2-phenyl-6-pyridin-3-ylcarbazole
CID 163526919
3-carbazol-9-yl-9-dibenzothiophen-2-ylcarbazole;3-carbazol-9-yl-9-(9-phenylcarbazol-3-yl)carbazole;3-carbazol-9-yl-9-(3-phenylphenyl)carbazole
CID 161384804
3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)phenyl]carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158199615

Frequently Asked Questions

What is the IUPAC name of CID 174095857?
The IUPAC name of CID 174095857 (CID 174095857) is not available.
What is the SMILES notation for CID 174095857?
The canonical SMILES for CID 174095857 is [B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3ccc(-c5ccccc5)cc3n4-c3ccc(-c4ccccc4)cc3)c([B])c([B])c1n2-c1ccc2sc3ccccc3c2c1.
What is the InChIKey of CID 174095857?
The InChIKey is XMRHGNBAPBIJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H27B7N2S/c55-46-43(47(56)51(60)53-44(46)45-48(57)49(58)50(59)52(61)54(45)63(53)34-21-24-42-38(27-34)36-13-7-8-14-41(36)64-42)32-18-23-39-37(25-32)35-22-17-31(29-11-5-2-6-12-29)26-40(35)62(39)33-19-15-30(16-20-33)28-9-3-1-4-10-28/h1-27H.
What are the key properties of CID 174095857?
CID 174095857 has a molecular weight of 811.58 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174095857 is sourced from PubChem (CID 174095857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).