CID 139189232

C99H114N18 — CID 139189232

IUPAC—
SMILESCc1nn2c(C)c1-c1ccc(cc1)CNCc1c(C)c3c(C)c(c1C)CNCc1ccc(cc1)-c1c(C)nn(c1C)Cn1nc(C)c(c1C)-c1ccc(cc1)CNCc1c(C)c(c(C)c(c1C)CNCc1ccc(cc1)-c1c(C)nn(c1C)Cn1nc(C)c(c1C)-c1ccc(cc1)CNC3)CNCc1ccc(cc1)-c1c(C)nn(c1C)C2
InChIInChI=1S/C99H114N18/c1-58-88-49-100-43-76-19-31-82(32-20-76)94-64(7)106-112(70(94)13)55-114-73(16)97(67(10)109-114)85-37-25-79(26-38-85)46-103-52-91-61(4)92-53-104-47-80-27-39-86(40-28-80)98-68(11)110-115(74(98)17)56-113-71(14)95(65(8)107-113)83-33-21-77(22-34-83)44-101-50-89(58)60(3)90(59(88)2)51-102-45-78-23-35-84(36-24-78)96-66(9)108-116(72(96)15)57-117-75(18)99(69(12)111-117)87-41-29-81(30-42-87)48-105-54-93(62(91)5)63(92)6/h19-42,100-105H,43-57H2,1-18H3
InChIKeyBRVGQGUWVVKLRL-UHFFFAOYSA-N
MW1556.13 g/mol
LogP18.30
Rot. Bonds

About CID 139189232

CID 139189232 (PubChem CID 139189232) has the molecular formula C99H114N18 and a molecular weight of 1556.13 g/mol.

Molecular Properties

Compound NameCID 139189232
PubChem CID139189232
Molecular FormulaC99H114N18
Molecular Weight1556.13 g/mol
Exact Mass1554.95
IUPAC Name—
SMILESCc1nn2c(C)c1-c1ccc(cc1)CNCc1c(C)c3c(C)c(c1C)CNCc1ccc(cc1)-c1c(C)nn(c1C)Cn1nc(C)c(c1C)-c1ccc(cc1)CNCc1c(C)c(c(C)c(c1C)CNCc1ccc(cc1)-c1c(C)nn(c1C)Cn1nc(C)c(c1C)-c1ccc(cc1)CNC3)CNCc1ccc(cc1)-c1c(C)nn(c1C)C2
InChIInChI=1S/C99H114N18/c1-58-88-49-100-43-76-19-31-82(32-20-76)94-64(7)106-112(70(94)13)55-114-73(16)97(67(10)109-114)85-37-25-79(26-38-85)46-103-52-91-61(4)92-53-104-47-80-27-39-86(40-28-80)98-68(11)110-115(74(98)17)56-113-71(14)95(65(8)107-113)83-33-21-77(22-34-83)44-101-50-89(58)60(3)90(59(88)2)51-102-45-78-23-35-84(36-24-78)96-66(9)108-116(72(96)15)57-117-75(18)99(69(12)111-117)87-41-29-81(30-42-87)48-105-54-93(62(91)5)63(92)6/h19-42,100-105H,43-57H2,1-18H3
InChIKeyBRVGQGUWVVKLRL-UHFFFAOYSA-N
XLogP18.30
TPSA179.10 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001556.13
LogP ≤ 518.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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Related Compounds

m-Bis[bis(3,5-dimethyl-1-pyrazolyl)-methyl]benzene
CID 102293113
1,2-Bis(3,5-dimethylpyrazol-1-yl)-anti-[2.2]paracyclonaphthane
CID 139067176
1,3,5-Tris[2'-((3,5-dimethylpyrazol-1-yl)methyl) phenyl]benzene
CID 139136564
1-[[3,5-Bis[(3,5-diphenylpyrazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]-3,5-diphenylpyrazole
CID 139178181
1,2,3,4,5,6-Hexakis((3,5-dimethyl-1h-pyrazol-1-yl)methyl) benzene
CID 164577068
1-[Bis(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-3,5-dimethyl-4-phenylpyrazole
CID 139919699
3,5-Dimethyl-1-[[4-(2-methylpropyl)phenyl]methyl]pyrazole;1-[[4-(3-methylbutan-2-yl)phenyl]methyl]pyrazole;3-methyl-1-[[4-(2-methylpropyl)phenyl]methyl]pyrazole;4-methyl-1-[[4-(2-methylpropyl)phenyl]methyl]pyrazole;1-[[4-(2-methylpropyl)phenyl]methyl]pyrazole
CID 157081736
1,2-Ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);2,2,4,4-tetramethylpentane
CID 157206775
5-Butan-2-yl-3-methyl-4-phenyl-1-propan-2-ylpyrazole;5-butyl-3-methyl-4-phenyl-1-propan-2-ylpyrazole;5-tert-butyl-3-methyl-4-phenyl-1-propan-2-ylpyrazole;3,5-di(butan-2-yl)-4-phenyl-1-propan-2-ylpyrazole;3,5-dibutyl-4-phenyl-1-propan-2-ylpyrazole;3,5-ditert-butyl-4-phenyl-1-propan-2-ylpyrazole;3,5-diethyl-4-phenyl-1-propan-2-ylpyrazole;3,5-dimethyl-4-phenyl-1-propan-2-ylpyrazole;3-ethyl-5-(3-methylbutan-2-yl)-4-phenyl-1-propan-2-ylpyrazole;5-ethyl-3-methyl-4-phenyl-1-propan-2-ylpyrazole;3-methyl-4-phenyl-1,5-di(propan-2-yl)pyrazole;3-methyl-4-phenyl-1-propan-2-yl-5-propylpyrazole;4-phenyl-1-propan-2-yl-3,5-dipropylpyrazole;4-phenyl-1,3,5-tri(propan-2-yl)pyrazole;platinum
CID 157592262
4-(2,6-Diethyl-4-methylphenyl)-3,5-dimethyl-1-propan-2-ylpyrazole;3,5-diethyl-4-(2,3,4,5,6-pentamethylphenyl)-1-propan-2-ylpyrazole;4-(2,6-diethylphenyl)-3,5-dimethyl-1-propan-2-ylpyrazole;3,5-diethyl-1-propan-2-yl-4-(2,3,5,6-tetramethylphenyl)pyrazole;3,5-dimethyl-4-[4-methyl-2,6-di(propan-2-yl)phenyl]-1-propan-2-ylpyrazole;4-(2,6-dimethylphenyl)-1,3,5-tri(propan-2-yl)pyrazole;4-[2,6-di(propan-2-yl)phenyl]-3,5-dimethyl-1-propan-2-ylpyrazole;methane;4-(2,3,4,5,6-pentamethylphenyl)-1,3,5-tri(propan-2-yl)pyrazole;platinum;1,3,5-tri(propan-2-yl)-4-(2,3,5,6-tetramethylphenyl)pyrazole;1,3,5-tri(propan-2-yl)-4-(2,4,6-trimethylphenyl)pyrazole
CID 157643898
3,5-Diethyl-1-propan-2-yl-4-(2,4,6-trimethylphenyl)pyrazole;3,5-dimethyl-4-(2,3,4,5,6-pentamethylphenyl)-1-propan-2-ylpyrazole;4-(2,6-dimethylphenyl)-3,5-diethyl-1-propan-2-ylpyrazole;4-(2,6-dimethylphenyl)-3,5-dimethyl-1-propan-2-ylpyrazole;bis(3,5-dimethyl-1-propan-2-yl-4-(2,3,4,6-tetramethylphenyl)pyrazole);3,5-dimethyl-1-propan-2-yl-4-(2,3,5,6-tetramethylphenyl)pyrazole;bis(3,5-dimethyl-1-propan-2-yl-4-(2,3,6-trimethylphenyl)pyrazole);3,5-dimethyl-1-propan-2-yl-4-(2,4,6-trimethylphenyl)pyrazole;methane;platinum
CID 157650910
3-[2,4-dimethyl-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-ethenyl-1,2-dihydroimidazole;3-[3-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-4-ethenyl-1,2-dihydroimidazole;1-[2,4-dimethyl-3-(4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazole;1-[3-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazole;4-ethenyl-3-[3-(4-phenylphenyl)benzene-6-id-1-yl]-1,2-dihydroimidazole;1-methyl-3-[3-(4-phenylphenyl)benzene-6-id-1-yl]-2H-benzimidazole;tris(3-methyl-5-phenylpyrazol-1-ide);tris(platinum(4+))
CID 157885022

Frequently Asked Questions

What is the IUPAC name of CID 139189232?
The IUPAC name of CID 139189232 (CID 139189232) is not available.
What is the SMILES notation for CID 139189232?
The canonical SMILES for CID 139189232 is Cc1nn2c(C)c1-c1ccc(cc1)CNCc1c(C)c3c(C)c(c1C)CNCc1ccc(cc1)-c1c(C)nn(c1C)Cn1nc(C)c(c1C)-c1ccc(cc1)CNCc1c(C)c(c(C)c(c1C)CNCc1ccc(cc1)-c1c(C)nn(c1C)Cn1nc(C)c(c1C)-c1ccc(cc1)CNC3)CNCc1ccc(cc1)-c1c(C)nn(c1C)C2.
What is the InChIKey of CID 139189232?
The InChIKey is BRVGQGUWVVKLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H114N18/c1-58-88-49-100-43-76-19-31-82(32-20-76)94-64(7)106-112(70(94)13)55-114-73(16)97(67(10)109-114)85-37-25-79(26-38-85)46-103-52-91-61(4)92-53-104-47-80-27-39-86(40-28-80)98-68(11)110-115(74(98)17)56-113-71(14)95(65(8)107-113)83-33-21-77(22-34-83)44-101-50-89(58)60(3)90(59(88)2)51-102-45-78-23-35-84(36-24-78)96-66(9)108-116(72(96)15)57-117-75(18)99(69(12)111-117)87-41-29-81(30-42-87)48-105-54-93(62(91)5)63(92)6/h19-42,100-105H,43-57H2,1-18H3.
What are the key properties of CID 139189232?
CID 139189232 has a molecular weight of 1556.13 g/mol, XLogP of 18.30, 0 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139189232 is sourced from PubChem (CID 139189232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).