CID 157182386

C189H130AlBN11O3P — CID 157182386

IUPAC—
SMILES[H]/P=N/[B].c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4)cc3)c3ccccc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C56H38N2.C44H32N2.C38H25N.C24H16N2.3C9H7NO.Al.BHNP/c1-4-16-40(17-5-1)55-48-23-10-12-25-50(48)56(51-26-13-11-24-49(51)55)41-30-35-46(36-31-41)57(43-18-6-2-7-19-43)45-33-28-39(29-34-45)42-32-37-54-52(38-42)47-22-14-15-27-53(47)58(54)44-20-8-3-9-21-44;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-2-12-26(13-3-1)37-31-16-4-6-18-33(31)38(34-19-7-5-17-32(34)37)27-22-24-28(25-23-27)39-35-20-10-8-14-29(35)30-15-9-11-21-36(30)39;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;3*11-8-5-1-3-7-4-2-6-10-9(7)8;;1-2-3/h1-38H;1-32H;1-25H;1-16H;3*1-6,11H;;3H/q;;;;;;;+3;/p-3
InChIKeyOMYMHCOBECGQJW-UHFFFAOYSA-K
MW2671.96 g/mol
LogP50.95
Rot. Bonds25

About CID 157182386

CID 157182386 (PubChem CID 157182386) has the molecular formula C189H130AlBN11O3P and a molecular weight of 2671.96 g/mol.

Molecular Properties

Compound NameCID 157182386
PubChem CID157182386
Molecular FormulaC189H130AlBN11O3P
Molecular Weight2671.96 g/mol
Exact Mass2670.00
IUPAC Name—
SMILES[H]/P=N/[B].c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4)cc3)c3ccccc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C56H38N2.C44H32N2.C38H25N.C24H16N2.3C9H7NO.Al.BHNP/c1-4-16-40(17-5-1)55-48-23-10-12-25-50(48)56(51-26-13-11-24-49(51)55)41-30-35-46(36-31-41)57(43-18-6-2-7-19-43)45-33-28-39(29-34-45)42-32-37-54-52(38-42)47-22-14-15-27-53(47)58(54)44-20-8-3-9-21-44;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-2-12-26(13-3-1)37-31-16-4-6-18-33(31)38(34-19-7-5-17-32(34)37)27-22-24-28(25-23-27)39-35-20-10-8-14-29(35)30-15-9-11-21-36(30)39;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;3*11-8-5-1-3-7-4-2-6-10-9(7)8;;1-2-3/h1-38H;1-32H;1-25H;1-16H;3*1-6,11H;;3H/q;;;;;;;+3;/p-3
InChIKeyOMYMHCOBECGQJW-UHFFFAOYSA-K
XLogP50.95
TPSA124.08 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002671.96
LogP ≤ 550.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157182386?
The IUPAC name of CID 157182386 (CID 157182386) is not available.
What is the SMILES notation for CID 157182386?
The canonical SMILES for CID 157182386 is [H]/P=N/[B].c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3ccc(N(c4ccccc4)c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4)cc3)c3ccccc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of CID 157182386?
The InChIKey is OMYMHCOBECGQJW-UHFFFAOYSA-K. The full InChI is InChI=1S/C56H38N2.C44H32N2.C38H25N.C24H16N2.3C9H7NO.Al.BHNP/c1-4-16-40(17-5-1)55-48-23-10-12-25-50(48)56(51-26-13-11-24-49(51)55)41-30-35-46(36-31-41)57(43-18-6-2-7-19-43)45-33-28-39(29-34-45)42-32-37-54-52(38-42)47-22-14-15-27-53(47)58(54)44-20-8-3-9-21-44;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-2-12-26(13-3-1)37-31-16-4-6-18-33(31)38(34-19-7-5-17-32(34)37)27-22-24-28(25-23-27)39-35-20-10-8-14-29(35)30-15-9-11-21-36(30)39;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;3*11-8-5-1-3-7-4-2-6-10-9(7)8;;1-2-3/h1-38H;1-32H;1-25H;1-16H;3*1-6,11H;;3H/q;;;;;;;+3;/p-3.
What are the key properties of CID 157182386?
CID 157182386 has a molecular weight of 2671.96 g/mol, XLogP of 50.95, 25 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157182386 is sourced from PubChem (CID 157182386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).