CID 157087920

C72H49AlBIN9O3P — CID 157087920

IUPAC—
SMILES[3H]P([B])I.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C45H30N6.3C9H7NO.Al.BHIP/c1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;3*11-8-5-1-3-7-4-2-6-10-9(7)8;;1-3-2/h1-30H;3*1-6,11H;;3H/q;;;;+3;/p-3/i;;;;;3T
InChIKeyGTSCCMJCWBHOSY-BLKXIALDSA-K
MW1285.92 g/mol
LogP17.66
Rot. Bonds12

About CID 157087920

CID 157087920 (PubChem CID 157087920) has the molecular formula C72H49AlBIN9O3P and a molecular weight of 1285.92 g/mol.

Molecular Properties

Compound NameCID 157087920
PubChem CID157087920
Molecular FormulaC72H49AlBIN9O3P
Molecular Weight1285.92 g/mol
Exact Mass1285.27
IUPAC Name—
SMILES[3H]P([B])I.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C45H30N6.3C9H7NO.Al.BHIP/c1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;3*11-8-5-1-3-7-4-2-6-10-9(7)8;;1-3-2/h1-30H;3*1-6,11H;;3H/q;;;;+3;/p-3/i;;;;;3T
InChIKeyGTSCCMJCWBHOSY-BLKXIALDSA-K
XLogP17.66
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.92
LogP ≤ 517.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157087920?
The IUPAC name of CID 157087920 (CID 157087920) is not available.
What is the SMILES notation for CID 157087920?
The canonical SMILES for CID 157087920 is [3H]P([B])I.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of CID 157087920?
The InChIKey is GTSCCMJCWBHOSY-BLKXIALDSA-K. The full InChI is InChI=1S/C45H30N6.3C9H7NO.Al.BHIP/c1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;3*11-8-5-1-3-7-4-2-6-10-9(7)8;;1-3-2/h1-30H;3*1-6,11H;;3H/q;;;;+3;/p-3/i;;;;;3T.
What are the key properties of CID 157087920?
CID 157087920 has a molecular weight of 1285.92 g/mol, XLogP of 17.66, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157087920 is sourced from PubChem (CID 157087920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).