CID 174005748

C40H21B5N2 — CID 174005748

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2c3ccccc3c(-c3ccc4cc(-c5cc(-c6cccnc6)ccn5)ccc4c3)c3ccccc23)c([B])c1[B]
InChIInChI=1S/C40H21B5N2/c41-36-35(37(42)39(44)40(45)38(36)43)34-30-9-3-1-7-28(30)33(29-8-2-4-10-31(29)34)26-14-12-22-18-25(13-11-23(22)19-26)32-20-24(15-17-47-32)27-6-5-16-46-21-27/h1-21H
InChIKeyCTWHIUPMTOPQQX-UHFFFAOYSA-N
MW583.68 g/mol
LogP4.57
Rot. Bonds4

About CID 174005748

CID 174005748 (PubChem CID 174005748) has the molecular formula C40H21B5N2 and a molecular weight of 583.68 g/mol.

Molecular Properties

Compound NameCID 174005748
PubChem CID174005748
Molecular FormulaC40H21B5N2
Molecular Weight583.68 g/mol
Exact Mass584.22
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2c3ccccc3c(-c3ccc4cc(-c5cc(-c6cccnc6)ccn5)ccc4c3)c3ccccc23)c([B])c1[B]
InChIInChI=1S/C40H21B5N2/c41-36-35(37(42)39(44)40(45)38(36)43)34-30-9-3-1-7-28(30)33(29-8-2-4-10-31(29)34)26-14-12-22-18-25(13-11-23(22)19-26)32-20-24(15-17-47-32)27-6-5-16-46-21-27/h1-21H
InChIKeyCTWHIUPMTOPQQX-UHFFFAOYSA-N
XLogP4.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.68
LogP ≤ 54.57
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

3-(9,10-dinaphthalen-2-ylanthracen-2-yl)pyridine
CID 58592230
3-[4-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)phenyl]pyridine
CID 90361582
3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]pyridine
CID 88551707
2-(4-benzo[a]anthracen-7-ylphenyl)-4-[3-[4-[3-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2-pyridinyl]phenyl]-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130271306
2-phenyl-4-[10-(2-phenyl-4-pyridinyl)anthracen-9-yl]pyridine
CID 88908907
3-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]pyridine
CID 58963342
3-[6-[10-(3-methylphenyl)anthracen-9-yl]naphthalen-2-yl]-5-pyridin-3-ylpyridine
CID 88554456
2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-6-pyridin-3-ylpyridine
CID 89001174
2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-6-(4-pyridin-4-ylphenyl)pyridine;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-4-(4-pyridin-2-ylphenyl)pyrimidine;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine
CID 167563167
2-(9,10-diphenylanthracen-2-yl)-4-phenylpyridine
CID 59722107
2,6-dinaphthalen-2-yl-4-(4-pyridin-3-ylphenyl)pyridine
CID 122427561
3-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]pyridine
CID 88552191

Frequently Asked Questions

What is the IUPAC name of CID 174005748?
The IUPAC name of CID 174005748 (CID 174005748) is not available.
What is the SMILES notation for CID 174005748?
The canonical SMILES for CID 174005748 is [B]c1c([B])c([B])c(-c2c3ccccc3c(-c3ccc4cc(-c5cc(-c6cccnc6)ccn5)ccc4c3)c3ccccc23)c([B])c1[B].
What is the InChIKey of CID 174005748?
The InChIKey is CTWHIUPMTOPQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21B5N2/c41-36-35(37(42)39(44)40(45)38(36)43)34-30-9-3-1-7-28(30)33(29-8-2-4-10-31(29)34)26-14-12-22-18-25(13-11-23(22)19-26)32-20-24(15-17-47-32)27-6-5-16-46-21-27/h1-21H.
What are the key properties of CID 174005748?
CID 174005748 has a molecular weight of 583.68 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174005748 is sourced from PubChem (CID 174005748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).