CID 174104051

C51H27B5N4O — CID 174104051

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6cc(-n7c8ccccc8c8cc(-c9ccccc9)ccc87)ccc6c45)n3)c2)c([B])c1[B]
InChIInChI=1S/C51H27B5N4O/c52-44-42(45(53)47(55)48(56)46(44)54)31-15-9-16-32(25-31)50-57-49(29-13-5-2-6-14-29)58-51(59-50)36-18-10-20-40-43(36)35-23-22-33(27-41(35)61-40)60-38-19-8-7-17-34(38)37-26-30(21-24-39(37)60)28-11-3-1-4-12-28/h1-27H
InChIKeyIFDMEMXZJQWOQV-UHFFFAOYSA-N
MW765.86 g/mol
LogP7.17
Rot. Bonds6

About CID 174104051

CID 174104051 (PubChem CID 174104051) has the molecular formula C51H27B5N4O and a molecular weight of 765.86 g/mol.

Molecular Properties

Compound NameCID 174104051
PubChem CID174104051
Molecular FormulaC51H27B5N4O
Molecular Weight765.86 g/mol
Exact Mass766.27
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6cc(-n7c8ccccc8c8cc(-c9ccccc9)ccc87)ccc6c45)n3)c2)c([B])c1[B]
InChIInChI=1S/C51H27B5N4O/c52-44-42(45(53)47(55)48(56)46(44)54)31-15-9-16-32(25-31)50-57-49(29-13-5-2-6-14-29)58-51(59-50)36-18-10-20-40-43(36)35-23-22-33(27-41(35)61-40)60-38-19-8-7-17-34(38)37-26-30(21-24-39(37)60)28-11-3-1-4-12-28/h1-27H
InChIKeyIFDMEMXZJQWOQV-UHFFFAOYSA-N
XLogP7.17
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.86
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-diphenyl-9-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 146334196
CID 174102437
CID 174102437
9-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-3-yl]-2-phenylcarbazole;9-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-3-yl]-2-phenylcarbazole;9-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-3-yl]-3-phenylcarbazole
CID 157148440
5-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole
CID 146491311
3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-(3-phenylphenyl)carbazole
CID 168767935
9-phenyl-14-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 176817804
CID 174103354
CID 174103354
3-[9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 118888276
3-phenyl-9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 146335804
3-[3-[3-[9-[4-(4-dibenzofuran-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]phenyl]phenyl]-9-phenylcarbazole
CID 168768477
9-(3-phenylphenyl)-3-[9-[4-phenyl-6-(7-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole
CID 168767909
3-[9-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-3-yl]carbazol-3-yl]-9-phenylcarbazole
CID 146334319

Frequently Asked Questions

What is the IUPAC name of CID 174104051?
The IUPAC name of CID 174104051 (CID 174104051) is not available.
What is the SMILES notation for CID 174104051?
The canonical SMILES for CID 174104051 is [B]c1c([B])c([B])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6cc(-n7c8ccccc8c8cc(-c9ccccc9)ccc87)ccc6c45)n3)c2)c([B])c1[B].
What is the InChIKey of CID 174104051?
The InChIKey is IFDMEMXZJQWOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H27B5N4O/c52-44-42(45(53)47(55)48(56)46(44)54)31-15-9-16-32(25-31)50-57-49(29-13-5-2-6-14-29)58-51(59-50)36-18-10-20-40-43(36)35-23-22-33(27-41(35)61-40)60-38-19-8-7-17-34(38)37-26-30(21-24-39(37)60)28-11-3-1-4-12-28/h1-27H.
What are the key properties of CID 174104051?
CID 174104051 has a molecular weight of 765.86 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174104051 is sourced from PubChem (CID 174104051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).