CID 174101611

C51H24B7N5O — CID 174101611

IUPAC—
SMILES[B]c1cc([B])c2c(c1)c1c([B])c([B])c3c4c([B])c([B])cc([B])c4n(-c4cccc5c4oc4cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc45)c3c1n2-c1ccccc1
InChIInChI=1S/C51H24B7N5O/c52-28-22-32-38-42(57)43(58)40-39-41(56)33(53)24-35(55)45(39)63(47(40)46(38)62(44(32)34(54)23-28)29-15-8-3-9-16-29)36-18-10-17-31-30-20-19-27(21-37(30)64-48(31)36)51-60-49(25-11-4-1-5-12-25)59-50(61-51)26-13-6-2-7-14-26/h1-24H
InChIKeyFRAAJPCMGHVQKW-UHFFFAOYSA-N
MW798.47 g/mol
LogP4.52
Rot. Bonds5

About CID 174101611

CID 174101611 (PubChem CID 174101611) has the molecular formula C51H24B7N5O and a molecular weight of 798.47 g/mol.

Molecular Properties

Compound NameCID 174101611
PubChem CID174101611
Molecular FormulaC51H24B7N5O
Molecular Weight798.47 g/mol
Exact Mass799.26
IUPAC Name—
SMILES[B]c1cc([B])c2c(c1)c1c([B])c([B])c3c4c([B])c([B])cc([B])c4n(-c4cccc5c4oc4cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc45)c3c1n2-c1ccccc1
InChIInChI=1S/C51H24B7N5O/c52-28-22-32-38-42(57)43(58)40-39-41(56)33(53)24-35(55)45(39)63(47(40)46(38)62(44(32)34(54)23-28)29-15-8-3-9-16-29)36-18-10-17-31-30-20-19-27(21-37(30)64-48(31)36)51-60-49(25-11-4-1-5-12-25)59-50(61-51)26-13-6-2-7-14-26/h1-24H
InChIKeyFRAAJPCMGHVQKW-UHFFFAOYSA-N
XLogP4.52
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500798.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 174073056
12-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
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9-[6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzofuran-4-yl]carbazole
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12-[7-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-11-phenylindolo[2,3-a]carbazole
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9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-phenylcarbazole
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9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-1-(9-phenylcarbazol-1-yl)-[1]benzofuro[2,3-a]carbazole
CID 171591603
12-dibenzofuran-4-yl-11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385266
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 163579261
4-phenyl-9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]carbazole
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Frequently Asked Questions

What is the IUPAC name of CID 174101611?
The IUPAC name of CID 174101611 (CID 174101611) is not available.
What is the SMILES notation for CID 174101611?
The canonical SMILES for CID 174101611 is [B]c1cc([B])c2c(c1)c1c([B])c([B])c3c4c([B])c([B])cc([B])c4n(-c4cccc5c4oc4cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc45)c3c1n2-c1ccccc1.
What is the InChIKey of CID 174101611?
The InChIKey is FRAAJPCMGHVQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H24B7N5O/c52-28-22-32-38-42(57)43(58)40-39-41(56)33(53)24-35(55)45(39)63(47(40)46(38)62(44(32)34(54)23-28)29-15-8-3-9-16-29)36-18-10-17-31-30-20-19-27(21-37(30)64-48(31)36)51-60-49(25-11-4-1-5-12-25)59-50(61-51)26-13-6-2-7-14-26/h1-24H.
What are the key properties of CID 174101611?
CID 174101611 has a molecular weight of 798.47 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174101611 is sourced from PubChem (CID 174101611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).