CID 160644085

C64H46AlBN5O3P — CID 160644085

IUPAC—
SMILES[B]CP.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C36H24N2.3C9H7NO.CH4BP.Al/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;3*11-8-5-1-3-7-4-2-6-10-9(7)8;2-1-3;/h1-24H;3*1-6,11H;1,3H2;/q;;;;;+3/p-3
InChIKeyBJMUCMRQEXIOBW-UHFFFAOYSA-K
MW1001.87 g/mol
LogP15.39
Rot. Bonds9

About CID 160644085

CID 160644085 (PubChem CID 160644085) has the molecular formula C64H46AlBN5O3P and a molecular weight of 1001.87 g/mol.

Molecular Properties

Compound NameCID 160644085
PubChem CID160644085
Molecular FormulaC64H46AlBN5O3P
Molecular Weight1001.87 g/mol
Exact Mass1001.32
IUPAC Name—
SMILES[B]CP.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C36H24N2.3C9H7NO.CH4BP.Al/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;3*11-8-5-1-3-7-4-2-6-10-9(7)8;2-1-3;/h1-24H;3*1-6,11H;1,3H2;/q;;;;;+3/p-3
InChIKeyBJMUCMRQEXIOBW-UHFFFAOYSA-K
XLogP15.39
TPSA76.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.87
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 160644085 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

9-(3-carbazol-9-ylphenyl)carbazole;9-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]carbazole;tri(quinolin-8-yloxy)alumane
CID 160962485
(2-methylquinolin-8-yl)oxy-[9-(4-phenylphenyl)carbazol-3-yl]oxy-quinolin-8-yloxyalumane
CID 59133464
CID 161045259
CID 161045259
5-[4-[4-(4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]phenyl]pyrido[3,2-b]indole
CID 147682919
CID 158128111
CID 158128111
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-quinolin-8-ylcarbazole
CID 164797310
3-(9-phenylcarbazol-3-yl)-9-(4-quinolin-8-ylphenyl)carbazole
CID 118133191
9-[4-(1-quinolin-8-ylbenzimidazol-2-yl)phenyl]carbazole
CID 21356976
9-[4-(4-phenyl-5-quinolin-8-yl-1,2,4-triazol-3-yl)phenyl]carbazole
CID 59845039
12-(4-carbazol-9-ylphenyl)naphtho[2,1-f]quinoline
CID 89341993
9-[4-[4-[4-[4-[2-(4-carbazol-9-ylphenyl)-6-(4-quinolin-8-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-6-(6-quinolin-8-yl-3-pyridinyl)pyrimidin-2-yl]phenyl]carbazole
CID 88557966
9-[4-[4-[4-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 118041201

Frequently Asked Questions

What is the IUPAC name of CID 160644085?
The IUPAC name of CID 160644085 (CID 160644085) is not available.
What is the SMILES notation for CID 160644085?
The canonical SMILES for CID 160644085 is [B]CP.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of CID 160644085?
The InChIKey is BJMUCMRQEXIOBW-UHFFFAOYSA-K. The full InChI is InChI=1S/C36H24N2.3C9H7NO.CH4BP.Al/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;3*11-8-5-1-3-7-4-2-6-10-9(7)8;2-1-3;/h1-24H;3*1-6,11H;1,3H2;/q;;;;;+3/p-3.
What are the key properties of CID 160644085?
CID 160644085 has a molecular weight of 1001.87 g/mol, XLogP of 15.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160644085 is sourced from PubChem (CID 160644085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).