CID 174101001

C60H32B5N7 — CID 174101001

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4cc5c6ccccc6c6ccccc6c5cc43)n2)c([B])c1[B]
InChIInChI=1S/C60H32B5N7/c61-50-49(51(62)53(64)54(65)52(50)63)60-70-57(35-20-8-3-9-21-35)69-59(71-60)45-30-36(58-67-55(33-16-4-1-5-17-33)66-56(68-58)34-18-6-2-7-19-34)28-29-47(45)72-46-27-15-14-26-41(46)44-31-42-39-24-12-10-22-37(39)38-23-11-13-25-40(38)43(42)32-48(44)72/h1-32H
InChIKeySMSSOGCZTINJRX-UHFFFAOYSA-N
MW905.02 g/mol
LogP8.58
Rot. Bonds7

About CID 174101001

CID 174101001 (PubChem CID 174101001) has the molecular formula C60H32B5N7 and a molecular weight of 905.02 g/mol.

Molecular Properties

Compound NameCID 174101001
PubChem CID174101001
Molecular FormulaC60H32B5N7
Molecular Weight905.02 g/mol
Exact Mass905.32
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4cc5c6ccccc6c6ccccc6c5cc43)n2)c([B])c1[B]
InChIInChI=1S/C60H32B5N7/c61-50-49(51(62)53(64)54(65)52(50)63)60-70-57(35-20-8-3-9-21-35)69-59(71-60)45-30-36(58-67-55(33-16-4-1-5-17-33)66-56(68-58)34-18-6-2-7-19-34)28-29-47(45)72-46-27-15-14-26-41(46)44-31-42-39-24-12-10-22-37(39)38-23-11-13-25-40(38)43(42)32-48(44)72/h1-32H
InChIKeySMSSOGCZTINJRX-UHFFFAOYSA-N
XLogP8.58
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.02
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 174289219
CID 174289219
CID 174289350
CID 174289350
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 137421138
CID 174101045
CID 174101045
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5-phenylindolo[3,2-b]carbazole
CID 162481748
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 137414597
CID 174101042
CID 174101042
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-carbazol-9-ylcarbazole
CID 137421301
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 170111574
9-[2-[4-[4-(4-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 139303288
4-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421119
9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-methylphenyl)carbazole
CID 137421193

Frequently Asked Questions

What is the IUPAC name of CID 174101001?
The IUPAC name of CID 174101001 (CID 174101001) is not available.
What is the SMILES notation for CID 174101001?
The canonical SMILES for CID 174101001 is [B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4cc5c6ccccc6c6ccccc6c5cc43)n2)c([B])c1[B].
What is the InChIKey of CID 174101001?
The InChIKey is SMSSOGCZTINJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H32B5N7/c61-50-49(51(62)53(64)54(65)52(50)63)60-70-57(35-20-8-3-9-21-35)69-59(71-60)45-30-36(58-67-55(33-16-4-1-5-17-33)66-56(68-58)34-18-6-2-7-19-34)28-29-47(45)72-46-27-15-14-26-41(46)44-31-42-39-24-12-10-22-37(39)38-23-11-13-25-40(38)43(42)32-48(44)72/h1-32H.
What are the key properties of CID 174101001?
CID 174101001 has a molecular weight of 905.02 g/mol, XLogP of 8.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174101001 is sourced from PubChem (CID 174101001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).