CID 163503473

C48H30BN — CID 163503473

IUPAC—
SMILES[B]c1ccc2c(c1)c1cc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)ccc1n2-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C48H30BN/c49-37-22-25-48-46(30-37)45-29-36(21-24-47(45)50(48)38-15-9-14-34(27-38)31-10-2-1-3-11-31)33-13-8-12-32(26-33)35-20-23-43-41-18-5-4-16-39(41)40-17-6-7-19-42(40)44(43)28-35/h1-30H
InChIKeyXKBSHHQTABJJCS-UHFFFAOYSA-N
MW631.59 g/mol
LogP12.04
Rot. Bonds4

About CID 163503473

CID 163503473 (PubChem CID 163503473) has the molecular formula C48H30BN and a molecular weight of 631.59 g/mol.

Molecular Properties

Compound NameCID 163503473
PubChem CID163503473
Molecular FormulaC48H30BN
Molecular Weight631.59 g/mol
Exact Mass631.25
IUPAC Name—
SMILES[B]c1ccc2c(c1)c1cc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)ccc1n2-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C48H30BN/c49-37-22-25-48-46(30-37)45-29-36(21-24-47(45)50(48)38-15-9-14-34(27-38)31-10-2-1-3-11-31)33-13-8-12-32(26-33)35-20-23-43-41-18-5-4-16-39(41)40-17-6-7-19-42(40)44(43)28-35/h1-30H
InChIKeyXKBSHHQTABJJCS-UHFFFAOYSA-N
XLogP12.04
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.59
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze CID 163503473 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6-diphenyl-9-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]carbazole;3-phenyl-9-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]carbazole
CID 160984322
9-[3-(7-phenyltriphenylen-2-yl)phenyl]carbazole
CID 174278174
9-[3-(3,5-diphenylphenyl)phenyl]-3,6-diphenylcarbazole
CID 166509860
9-[3-(3,5-diphenylphenyl)phenyl]-3-[9-[3-[3-[3-[9-[3-(3,5-diphenylphenyl)phenyl]-6-phenylcarbazol-3-yl]carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]-6-phenylcarbazole
CID 129265445
9-[3-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]-5-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-[9-[3-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]-5-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]carbazol-3-yl]carbazole
CID 167244726
3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-[9-(4-phenylphenyl)carbazol-3-yl]-9-[3-(4-phenylphenyl)phenyl]carbazole;3-[9-(4-phenylphenyl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 164968359
6,9-diphenyl-2-[3-(3-phenylphenyl)-5-triphenylen-2-ylphenyl]carbazole
CID 122492358
3-[9-[3-(3-phenylphenyl)phenyl]carbazol-3-yl]-9-[3-phenyl-5-(3-phenylphenyl)phenyl]carbazole
CID 157108405
3-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;3-[4-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylphenyl)carbazole;9-phenyl-3-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;9-(3-phenylphenyl)-3-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 160802199
9-(3-phenylphenyl)-2-[4-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 165386227
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-[3-[3-[4-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590474
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-[3-[4-[3-[3-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590628

Frequently Asked Questions

What is the IUPAC name of CID 163503473?
The IUPAC name of CID 163503473 (CID 163503473) is not available.
What is the SMILES notation for CID 163503473?
The canonical SMILES for CID 163503473 is [B]c1ccc2c(c1)c1cc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)ccc1n2-c1cccc(-c2ccccc2)c1.
What is the InChIKey of CID 163503473?
The InChIKey is XKBSHHQTABJJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30BN/c49-37-22-25-48-46(30-37)45-29-36(21-24-47(45)50(48)38-15-9-14-34(27-38)31-10-2-1-3-11-31)33-13-8-12-32(26-33)35-20-23-43-41-18-5-4-16-39(41)40-17-6-7-19-42(40)44(43)28-35/h1-30H.
What are the key properties of CID 163503473?
CID 163503473 has a molecular weight of 631.59 g/mol, XLogP of 12.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163503473 is sourced from PubChem (CID 163503473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).