CID 174140743

C54H28B5NO — CID 174140743

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2c3ccccc3c(-c3cc(-c4cc(-n5c6ccccc6c6ccccc65)c5oc6ccccc6c5c4)c4ccccc4c3)c3ccccc23)c([B])c1[B]
InChIInChI=1S/C54H28B5NO/c55-49-48(50(56)52(58)53(59)51(49)57)47-38-20-5-3-18-36(38)46(37-19-4-6-21-39(37)47)31-25-29-13-1-2-14-32(29)40(27-31)30-26-41-35-17-9-12-24-45(35)61-54(41)44(28-30)60-42-22-10-7-15-33(42)34-16-8-11-23-43(34)60/h1-28H
InChIKeyDIQSBAOISPYWPD-UHFFFAOYSA-N
MW760.88 g/mol
LogP9.11
Rot. Bonds4

About CID 174140743

CID 174140743 (PubChem CID 174140743) has the molecular formula C54H28B5NO and a molecular weight of 760.88 g/mol.

Molecular Properties

Compound NameCID 174140743
PubChem CID174140743
Molecular FormulaC54H28B5NO
Molecular Weight760.88 g/mol
Exact Mass761.26
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2c3ccccc3c(-c3cc(-c4cc(-n5c6ccccc6c6ccccc65)c5oc6ccccc6c5c4)c4ccccc4c3)c3ccccc23)c([B])c1[B]
InChIInChI=1S/C54H28B5NO/c55-49-48(50(56)52(58)53(59)51(49)57)47-38-20-5-3-18-36(38)46(37-19-4-6-21-39(37)47)31-25-29-13-1-2-14-32(29)40(27-31)30-26-41-35-17-9-12-24-45(35)61-54(41)44(28-30)60-42-22-10-7-15-33(42)34-16-8-11-23-43(34)60/h1-28H
InChIKeyDIQSBAOISPYWPD-UHFFFAOYSA-N
XLogP9.11
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.88
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-[2-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran-4-yl]carbazole
CID 165169914
3-[9-(2-naphthalen-1-yldibenzofuran-4-yl)carbazol-2-yl]-9-phenylcarbazole
CID 167200561
2-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-1-phenyldibenzofuran;2-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-4-phenyldibenzofuran;9-[2-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran-4-yl]carbazole
CID 167656237
6-[10-[4-(4-dibenzofuran-4-yldibenzofuran-2-yl)naphthalen-2-yl]anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 163708347
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-(4-phenylphenyl)dibenzofuran-4-yl]carbazole
CID 139555564
5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]benzo[b]carbazole
CID 166495995
9-[7-(3-phenylnaphthalen-1-yl)dibenzofuran-4-yl]carbazole
CID 146335839
CID 174071627
CID 174071627
9-(6-carbazol-9-yl-8-dibenzofuran-2-yldibenzofuran-2-yl)carbazole
CID 58099651
2-[9-(2-phenyldibenzofuran-4-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 167201110
2-(9-phenylcarbazol-3-yl)-9-(2-phenyldibenzofuran-4-yl)carbazole
CID 167200544
5-[2-(4-naphthalen-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]benzo[b]carbazole
CID 167043329

Frequently Asked Questions

What is the IUPAC name of CID 174140743?
The IUPAC name of CID 174140743 (CID 174140743) is not available.
What is the SMILES notation for CID 174140743?
The canonical SMILES for CID 174140743 is [B]c1c([B])c([B])c(-c2c3ccccc3c(-c3cc(-c4cc(-n5c6ccccc6c6ccccc65)c5oc6ccccc6c5c4)c4ccccc4c3)c3ccccc23)c([B])c1[B].
What is the InChIKey of CID 174140743?
The InChIKey is DIQSBAOISPYWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28B5NO/c55-49-48(50(56)52(58)53(59)51(49)57)47-38-20-5-3-18-36(38)46(37-19-4-6-21-39(37)47)31-25-29-13-1-2-14-32(29)40(27-31)30-26-41-35-17-9-12-24-45(35)61-54(41)44(28-30)60-42-22-10-7-15-33(42)34-16-8-11-23-43(34)60/h1-28H.
What are the key properties of CID 174140743?
CID 174140743 has a molecular weight of 760.88 g/mol, XLogP of 9.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174140743 is sourced from PubChem (CID 174140743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).