CID 161071752

C108H105B2N12O4P — CID 161071752

IUPAC—
SMILESC.C.CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3cccc(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)c3)o2)cc1.[2H]P[B].[H]/N=B/[2H].c1ccc2c(-c3nnc(-c4cccc5ccccc45)o3)cccc2c1
InChIInChI=1S/C30H30N4O2.C30H27N3.C24H22N2O.C22H14N2O.2CH4.BH2N.BH2P/c1-29(2,3)23-14-10-19(11-15-23)25-31-33-27(35-25)21-8-7-9-22(18-21)28-34-32-26(36-28)20-12-16-24(17-13-20)30(4,5)6;1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22;1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-3-11-17-15(7-1)9-5-13-19(17)21-23-24-22(25-21)20-14-6-10-16-8-2-4-12-18(16)20;;;2*1-2/h7-18H,1-6H3;4-21H,1-3H3;4-16H,1-3H3;1-14H;2*1H4;1-2H;2H2/i;;;;;;1D;2D
InChIKeyPQPYNCLKUVSCOX-CJTNHNFASA-N
MW1689.72 g/mol
LogP28.23
Rot. Bonds13

About CID 161071752

CID 161071752 (PubChem CID 161071752) has the molecular formula C108H105B2N12O4P and a molecular weight of 1689.72 g/mol.

Molecular Properties

Compound NameCID 161071752
PubChem CID161071752
Molecular FormulaC108H105B2N12O4P
Molecular Weight1689.72 g/mol
Exact Mass1688.84
IUPAC Name—
SMILESC.C.CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3cccc(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)c3)o2)cc1.[2H]P[B].[H]/N=B/[2H].c1ccc2c(-c3nnc(-c4cccc5ccccc45)o3)cccc2c1
InChIInChI=1S/C30H30N4O2.C30H27N3.C24H22N2O.C22H14N2O.2CH4.BH2N.BH2P/c1-29(2,3)23-14-10-19(11-15-23)25-31-33-27(35-25)21-8-7-9-22(18-21)28-34-32-26(36-28)20-12-16-24(17-13-20)30(4,5)6;1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22;1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-3-11-17-15(7-1)9-5-13-19(17)21-23-24-22(25-21)20-14-6-10-16-8-2-4-12-18(16)20;;;2*1-2/h7-18H,1-6H3;4-21H,1-3H3;4-16H,1-3H3;1-14H;2*1H4;1-2H;2H2/i;;;;;;1D;2D
InChIKeyPQPYNCLKUVSCOX-CJTNHNFASA-N
XLogP28.23
TPSA210.24 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001689.72
LogP ≤ 528.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenyl)-5-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-4-(4-ethylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole;2-(4-tert-butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole;3-(4-tert-butylphenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole
CID 157458511
CID 159388977
CID 159388977
2-naphthalen-1-yl-5-[4-(3-phenylcarbazol-9-yl)phenyl]-1,3,4-oxadiazole
CID 59445216
2-[4-[2-[2-[4-[3,6-bis(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole;2-[4-[2-[2-[4-[3,6-bis(3-phenylphenyl)carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole;2-[4-[2-[2-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 159721088
2-[4-[2-[2-[6-(4-naphthalen-1-ylphenyl)-9-phenylcarbazol-3-yl]phenyl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 59228335
2-[4-(3,6-dinaphthalen-1-ylcarbazol-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole
CID 59445184
2-phenyl-5-[4-[3-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,2,4-triazol-4-yl]phenyl]-1,3,4-oxadiazole
CID 58692859
2-[4-[9-(4-naphthalen-1-ylphenyl)carbazol-3-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 59500830
2-[4-(4-tert-butylphenyl)-5-(6-naphthalen-1-yl-2-pyridinyl)-1,2,4-triazol-3-yl]-6-pyridin-2-ylpyridine;2-[4-(4-tert-butylphenyl)-5-(6-phenanthren-9-yl-2-pyridinyl)-1,2,4-triazol-3-yl]-6-pyridin-2-ylpyridine;2-[4-(4-tert-butylphenyl)-5-(6-phenyl-2-pyridinyl)-1,2,4-triazol-3-yl]-6-pyridin-2-ylpyridine;2-[5-(4-phenanthren-9-ylphenyl)-4-phenyl-1,2,4-triazol-3-yl]-6-pyridin-2-ylpyridine
CID 158972051
3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
CID 20594887
2-[3-[4-(4-tert-butylphenyl)phenyl]-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-(2-phenylphenyl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 20801992
4-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-N-[4-[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenyl]-N-phenylaniline
CID 132556945

Frequently Asked Questions

What is the IUPAC name of CID 161071752?
The IUPAC name of CID 161071752 (CID 161071752) is not available.
What is the SMILES notation for CID 161071752?
The canonical SMILES for CID 161071752 is C.C.CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3cccc(-c4nnc(-c5ccc(C(C)(C)C)cc5)o4)c3)o2)cc1.[2H]P[B].[H]/N=B/[2H].c1ccc2c(-c3nnc(-c4cccc5ccccc45)o3)cccc2c1.
What is the InChIKey of CID 161071752?
The InChIKey is PQPYNCLKUVSCOX-CJTNHNFASA-N. The full InChI is InChI=1S/C30H30N4O2.C30H27N3.C24H22N2O.C22H14N2O.2CH4.BH2N.BH2P/c1-29(2,3)23-14-10-19(11-15-23)25-31-33-27(35-25)21-8-7-9-22(18-21)28-34-32-26(36-28)20-12-16-24(17-13-20)30(4,5)6;1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22;1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17;1-3-11-17-15(7-1)9-5-13-19(17)21-23-24-22(25-21)20-14-6-10-16-8-2-4-12-18(16)20;;;2*1-2/h7-18H,1-6H3;4-21H,1-3H3;4-16H,1-3H3;1-14H;2*1H4;1-2H;2H2/i;;;;;;1D;2D.
What are the key properties of CID 161071752?
CID 161071752 has a molecular weight of 1689.72 g/mol, XLogP of 28.23, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161071752 is sourced from PubChem (CID 161071752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).