CID 174151922

C48H32B2N2 — CID 174151922

IUPAC—
SMILES[B]c1ccc2c(c1)c1cc(-c3ccc(-c4ccc(-c5ccc6c(c5)c5cc([B])ccc5n6-c5ccccc5)cc4)cc3)ccc1n2C1=CCCC=C1
InChIInChI=1S/C48H32B2N2/c49-37-21-25-47-43(29-37)41-27-35(19-23-45(41)51(47)39-7-3-1-4-8-39)33-15-11-31(12-16-33)32-13-17-34(18-14-32)36-20-24-46-42(28-36)44-30-38(50)22-26-48(44)52(46)40-9-5-2-6-10-40/h1,3-5,7-30H,2,6H2
InChIKeyRTZFZMUWEBGHJK-UHFFFAOYSA-N
MW658.42 g/mol
LogP10.67
Rot. Bonds5

About CID 174151922

CID 174151922 (PubChem CID 174151922) has the molecular formula C48H32B2N2 and a molecular weight of 658.42 g/mol.

Molecular Properties

Compound NameCID 174151922
PubChem CID174151922
Molecular FormulaC48H32B2N2
Molecular Weight658.42 g/mol
Exact Mass658.28
IUPAC Name—
SMILES[B]c1ccc2c(c1)c1cc(-c3ccc(-c4ccc(-c5ccc6c(c5)c5cc([B])ccc5n6-c5ccccc5)cc4)cc3)ccc1n2C1=CCCC=C1
InChIInChI=1S/C48H32B2N2/c49-37-21-25-47-43(29-37)41-27-35(19-23-45(41)51(47)39-7-3-1-4-8-39)33-15-11-31(12-16-33)32-13-17-34(18-14-32)36-20-24-46-42(28-36)44-30-38(50)22-26-48(44)52(46)40-9-5-2-6-10-40/h1,3-5,7-30H,2,6H2
InChIKeyRTZFZMUWEBGHJK-UHFFFAOYSA-N
XLogP10.67
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.42
LogP ≤ 510.67
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

3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 149407778
9-cyclohexa-1,5-dien-1-yl-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 155112233
3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 123699580
3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole
CID 166723458
benzene;4-[6-(4-bromophenyl)-9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl]-N-methyl-N-phenylaniline
CID 145407612
CID 163822148
CID 163822148
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylcarbazole
CID 130456805
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-3-(4-phenylphenyl)-6-[4-[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 158399670
3-[6-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-5,6-dimethyl-9-(4-phenylphenyl)-7,8-dihydro-5H-carbazol-3-yl]-9-phenylcarbazole
CID 71261042
9-cyclohexa-1,5-dien-1-yl-3-[7-[3-(3,5-diphenylphenyl)phenyl]-11,12-didehydrotriphenylen-2-yl]-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]carbazole
CID 138739738
CID 163503473
CID 163503473
3-[3-[2-[3-(1-cyclohexa-1,5-dien-1-ylbenzimidazol-2-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenyl]-9-[3,5-di(carbazol-9-yl)phenyl]carbazole
CID 144924373

Frequently Asked Questions

What is the IUPAC name of CID 174151922?
The IUPAC name of CID 174151922 (CID 174151922) is not available.
What is the SMILES notation for CID 174151922?
The canonical SMILES for CID 174151922 is [B]c1ccc2c(c1)c1cc(-c3ccc(-c4ccc(-c5ccc6c(c5)c5cc([B])ccc5n6-c5ccccc5)cc4)cc3)ccc1n2C1=CCCC=C1.
What is the InChIKey of CID 174151922?
The InChIKey is RTZFZMUWEBGHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32B2N2/c49-37-21-25-47-43(29-37)41-27-35(19-23-45(41)51(47)39-7-3-1-4-8-39)33-15-11-31(12-16-33)32-13-17-34(18-14-32)36-20-24-46-42(28-36)44-30-38(50)22-26-48(44)52(46)40-9-5-2-6-10-40/h1,3-5,7-30H,2,6H2.
What are the key properties of CID 174151922?
CID 174151922 has a molecular weight of 658.42 g/mol, XLogP of 10.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174151922 is sourced from PubChem (CID 174151922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).