CID 174017872

C52H44BN2 — CID 174017872

IUPAC—
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1c(c(-c2cc4ccccc4cc2Nc2ccc(-c4ccccc4)cc2)cc2ccccc12)[B]3
InChIInChI=1S/C52H44BN2/c1-51(2,3)37-22-25-47-42(29-37)44-30-38(52(4,5)6)31-45-49(44)55(47)50-40-19-13-12-18-36(40)27-43(48(50)53-45)41-26-34-16-10-11-17-35(34)28-46(41)54-39-23-20-33(21-24-39)32-14-8-7-9-15-32/h7-31,54H,1-6H3
InChIKeyBYIDCAAWOLXGKZ-UHFFFAOYSA-N
MW707.75 g/mol
LogP12.73
Rot. Bonds4

About CID 174017872

CID 174017872 (PubChem CID 174017872) has the molecular formula C52H44BN2 and a molecular weight of 707.75 g/mol.

Molecular Properties

Compound NameCID 174017872
PubChem CID174017872
Molecular FormulaC52H44BN2
Molecular Weight707.75 g/mol
Exact Mass707.36
IUPAC Name—
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1c(c(-c2cc4ccccc4cc2Nc2ccc(-c4ccccc4)cc2)cc2ccccc12)[B]3
InChIInChI=1S/C52H44BN2/c1-51(2,3)37-22-25-47-42(29-37)44-30-38(52(4,5)6)31-45-49(44)55(47)50-40-19-13-12-18-36(40)27-43(48(50)53-45)41-26-34-16-10-11-17-35(34)28-46(41)54-39-23-20-33(21-24-39)32-14-8-7-9-15-32/h7-31,54H,1-6H3
InChIKeyBYIDCAAWOLXGKZ-UHFFFAOYSA-N
XLogP12.73
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.75
LogP ≤ 512.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3,6-ditert-butylcarbazol-9-yl)-5-phenylphenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 167133373
CID 174017130
CID 174017130
CID 174127370
CID 174127370
CID 174017372
CID 174017372
CID 174017943
CID 174017943
1,3,6-tritert-butyl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]carbazole
CID 146281225
CID 171749718
CID 171749718
CID 174127363
CID 174127363
CID 174114150
CID 174114150
CID 174127386
CID 174127386
4-[1-[2,4-bis[4,6-bis(2,4-ditert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butylcarbazol-9-yl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 169092021
9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole
CID 149127050

Frequently Asked Questions

What is the IUPAC name of CID 174017872?
The IUPAC name of CID 174017872 (CID 174017872) is not available.
What is the SMILES notation for CID 174017872?
The canonical SMILES for CID 174017872 is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1c(c(-c2cc4ccccc4cc2Nc2ccc(-c4ccccc4)cc2)cc2ccccc12)[B]3.
What is the InChIKey of CID 174017872?
The InChIKey is BYIDCAAWOLXGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44BN2/c1-51(2,3)37-22-25-47-42(29-37)44-30-38(52(4,5)6)31-45-49(44)55(47)50-40-19-13-12-18-36(40)27-43(48(50)53-45)41-26-34-16-10-11-17-35(34)28-46(41)54-39-23-20-33(21-24-39)32-14-8-7-9-15-32/h7-31,54H,1-6H3.
What are the key properties of CID 174017872?
CID 174017872 has a molecular weight of 707.75 g/mol, XLogP of 12.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017872 is sourced from PubChem (CID 174017872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).