CID 174101042

C60H32B5N7S — CID 174101042

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5sc6ccccc6c45)ccc3-n3c4ccccc4c4ccccc43)n2)c([B])c1[B]
InChIInChI=1S/C60H32B5N7S/c61-49-48(50(62)52(64)53(65)51(49)63)60-70-57(35-20-8-3-9-21-35)69-59(71-60)42-32-36(28-31-45(42)72-43-25-13-10-22-38(43)39-23-11-14-26-44(39)72)37-29-30-41(54-47(37)40-24-12-15-27-46(40)73-54)58-67-55(33-16-4-1-5-17-33)66-56(68-58)34-18-6-2-7-19-34/h1-32H
InChIKeyRWVLZORSDNKLJE-UHFFFAOYSA-N
MW937.09 g/mol
LogP9.16
Rot. Bonds8

About CID 174101042

CID 174101042 (PubChem CID 174101042) has the molecular formula C60H32B5N7S and a molecular weight of 937.09 g/mol.

Molecular Properties

Compound NameCID 174101042
PubChem CID174101042
Molecular FormulaC60H32B5N7S
Molecular Weight937.09 g/mol
Exact Mass937.29
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5sc6ccccc6c45)ccc3-n3c4ccccc4c4ccccc43)n2)c([B])c1[B]
InChIInChI=1S/C60H32B5N7S/c61-49-48(50(62)52(64)53(65)51(49)63)60-70-57(35-20-8-3-9-21-35)69-59(71-60)42-32-36(28-31-45(42)72-43-25-13-10-22-38(43)39-23-11-14-26-44(39)72)37-29-30-41(54-47(37)40-24-12-15-27-46(40)73-54)58-67-55(33-16-4-1-5-17-33)66-56(68-58)34-18-6-2-7-19-34/h1-32H
InChIKeyRWVLZORSDNKLJE-UHFFFAOYSA-N
XLogP9.16
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.09
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 174289219
CID 174289219
9-[2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 153176300
CID 174289350
CID 174289350
CID 174101001
CID 174101001
CID 174101045
CID 174101045
2-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
CID 167378774
9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 138599667
12-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 153459604
9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-methylcarbazole
CID 155628117
9-[1-carbazol-9-yl-4-[4-[1,3-di(carbazol-9-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]carbazole
CID 153300149
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-2,11-diphenylindolo[3,2-b]carbazole
CID 155160087
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 137421138

Frequently Asked Questions

What is the IUPAC name of CID 174101042?
The IUPAC name of CID 174101042 (CID 174101042) is not available.
What is the SMILES notation for CID 174101042?
The canonical SMILES for CID 174101042 is [B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5sc6ccccc6c45)ccc3-n3c4ccccc4c4ccccc43)n2)c([B])c1[B].
What is the InChIKey of CID 174101042?
The InChIKey is RWVLZORSDNKLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H32B5N7S/c61-49-48(50(62)52(64)53(65)51(49)63)60-70-57(35-20-8-3-9-21-35)69-59(71-60)42-32-36(28-31-45(42)72-43-25-13-10-22-38(43)39-23-11-14-26-44(39)72)37-29-30-41(54-47(37)40-24-12-15-27-46(40)73-54)58-67-55(33-16-4-1-5-17-33)66-56(68-58)34-18-6-2-7-19-34/h1-32H.
What are the key properties of CID 174101042?
CID 174101042 has a molecular weight of 937.09 g/mol, XLogP of 9.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174101042 is sourced from PubChem (CID 174101042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).