CID 174096232

C48H29B3N2 — CID 174096232

IUPAC—
SMILES[B]c1c(-c2ccc3c(c2)c2cccc(-c4ccccc4)c2n3-c2ccccc2)c([B])c2c3ccccc3n(-c3ccc(-c4ccccc4)cc3)c2c1[B]
InChIInChI=1S/C48H29B3N2/c49-44-42(33-25-28-41-39(29-33)37-21-12-20-36(32-15-6-2-7-16-32)47(37)52(41)34-17-8-3-9-18-34)45(50)46(51)48-43(44)38-19-10-11-22-40(38)53(48)35-26-23-31(24-27-35)30-13-4-1-5-14-30/h1-29H
InChIKeyCXYHQZARGUAZRV-UHFFFAOYSA-N
MW666.21 g/mol
LogP9.26
Rot. Bonds5

About CID 174096232

CID 174096232 (PubChem CID 174096232) has the molecular formula C48H29B3N2 and a molecular weight of 666.21 g/mol.

Molecular Properties

Compound NameCID 174096232
PubChem CID174096232
Molecular FormulaC48H29B3N2
Molecular Weight666.21 g/mol
Exact Mass666.26
IUPAC Name—
SMILES[B]c1c(-c2ccc3c(c2)c2cccc(-c4ccccc4)c2n3-c2ccccc2)c([B])c2c3ccccc3n(-c3ccc(-c4ccccc4)cc3)c2c1[B]
InChIInChI=1S/C48H29B3N2/c49-44-42(33-25-28-41-39(29-33)37-21-12-20-36(32-15-6-2-7-16-32)47(37)52(41)34-17-8-3-9-18-34)45(50)46(51)48-43(44)38-19-10-11-22-40(38)53(48)35-26-23-31(24-27-35)30-13-4-1-5-14-30/h1-29H
InChIKeyCXYHQZARGUAZRV-UHFFFAOYSA-N
XLogP9.26
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.21
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 174095785
CID 174095785
CID 174096227
CID 174096227
CID 174096976
CID 174096976
CID 174096001
CID 174096001
CID 174096468
CID 174096468
CID 174096648
CID 174096648
CID 174095799
CID 174095799
3,9-diphenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;3,9-diphenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;1-phenyl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 160580937
CID 174096689
CID 174096689
CID 174096536
CID 174096536
CID 174096011
CID 174096011
CID 174101214
CID 174101214

Frequently Asked Questions

What is the IUPAC name of CID 174096232?
The IUPAC name of CID 174096232 (CID 174096232) is not available.
What is the SMILES notation for CID 174096232?
The canonical SMILES for CID 174096232 is [B]c1c(-c2ccc3c(c2)c2cccc(-c4ccccc4)c2n3-c2ccccc2)c([B])c2c3ccccc3n(-c3ccc(-c4ccccc4)cc3)c2c1[B].
What is the InChIKey of CID 174096232?
The InChIKey is CXYHQZARGUAZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29B3N2/c49-44-42(33-25-28-41-39(29-33)37-21-12-20-36(32-15-6-2-7-16-32)47(37)52(41)34-17-8-3-9-18-34)45(50)46(51)48-43(44)38-19-10-11-22-40(38)53(48)35-26-23-31(24-27-35)30-13-4-1-5-14-30/h1-29H.
What are the key properties of CID 174096232?
CID 174096232 has a molecular weight of 666.21 g/mol, XLogP of 9.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174096232 is sourced from PubChem (CID 174096232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).