CID 158128111

C160H127AlBN12O3P — CID 158128111

IUPAC—
SMILESC.C.Cc1cccc(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1.[H]/P=N/[B].c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C57H48N4.C44H32N2.C30H20N2.3C9H7NO.2CH4.Al.BHNP/c1-43-16-13-25-55(40-43)59(46-19-7-4-8-20-46)52-34-28-49(29-35-52)58(50-30-36-53(37-31-50)60(47-21-9-5-10-22-47)56-26-14-17-44(2)41-56)51-32-38-54(39-33-51)61(48-23-11-6-12-24-48)57-27-15-18-45(3)42-57;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;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;3*11-8-5-1-3-7-4-2-6-10-9(7)8;;;;1-2-3/h4-42H,1-3H3;1-32H;1-20H;3*1-6,11H;2*1H4;;3H/q;;;;;;;;+3;/p-3
InChIKeyCXLZBPNMJRJKBR-UHFFFAOYSA-K
MW2334.62 g/mol
LogP44.49
Rot. Bonds27

About CID 158128111

CID 158128111 (PubChem CID 158128111) has the molecular formula C160H127AlBN12O3P and a molecular weight of 2334.62 g/mol.

Molecular Properties

Compound NameCID 158128111
PubChem CID158128111
Molecular FormulaC160H127AlBN12O3P
Molecular Weight2334.62 g/mol
Exact Mass2332.98
IUPAC Name—
SMILESC.C.Cc1cccc(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1.[H]/P=N/[B].c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C57H48N4.C44H32N2.C30H20N2.3C9H7NO.2CH4.Al.BHNP/c1-43-16-13-25-55(40-43)59(46-19-7-4-8-20-46)52-34-28-49(29-35-52)58(50-30-36-53(37-31-50)60(47-21-9-5-10-22-47)56-26-14-17-44(2)41-56)51-32-38-54(39-33-51)61(48-23-11-6-12-24-48)57-27-15-18-45(3)42-57;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;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;3*11-8-5-1-3-7-4-2-6-10-9(7)8;;;;1-2-3/h4-42H,1-3H3;1-32H;1-20H;3*1-6,11H;2*1H4;;3H/q;;;;;;;;+3;/p-3
InChIKeyCXLZBPNMJRJKBR-UHFFFAOYSA-K
XLogP44.49
TPSA108.02 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002334.62
LogP ≤ 544.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

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1-N-[4-[4-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
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Frequently Asked Questions

What is the IUPAC name of CID 158128111?
The IUPAC name of CID 158128111 (CID 158128111) is not available.
What is the SMILES notation for CID 158128111?
The canonical SMILES for CID 158128111 is C.C.Cc1cccc(N(c2ccccc2)c2ccc(N(c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)c3ccc(N(c4ccccc4)c4cccc(C)c4)cc3)cc2)c1.[H]/P=N/[B].c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of CID 158128111?
The InChIKey is CXLZBPNMJRJKBR-UHFFFAOYSA-K. The full InChI is InChI=1S/C57H48N4.C44H32N2.C30H20N2.3C9H7NO.2CH4.Al.BHNP/c1-43-16-13-25-55(40-43)59(46-19-7-4-8-20-46)52-34-28-49(29-35-52)58(50-30-36-53(37-31-50)60(47-21-9-5-10-22-47)56-26-14-17-44(2)41-56)51-32-38-54(39-33-51)61(48-23-11-6-12-24-48)57-27-15-18-45(3)42-57;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;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;3*11-8-5-1-3-7-4-2-6-10-9(7)8;;;;1-2-3/h4-42H,1-3H3;1-32H;1-20H;3*1-6,11H;2*1H4;;3H/q;;;;;;;;+3;/p-3.
What are the key properties of CID 158128111?
CID 158128111 has a molecular weight of 2334.62 g/mol, XLogP of 44.49, 27 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158128111 is sourced from PubChem (CID 158128111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).