CID 158538939

C381H245F17N59Pt16- — CID 158538939

IUPAC—
SMILESCC(C)(C)c1n[c-]n(-c2cccc(C(c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)(c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)n2)n1.CC1(C)c2[c-]c(ccc2)-c2cccc(n2)C2(c3cccc(n3)-c3[c-]c1ccc3)c1cccc(n1)-c1[c-]c(ccc1)C(C)(C)c1[c-]c(ccc1)-c1cccc2n1.CC1=CC(c2cccc(C(c3cccc(-n4[c-]cc(C(F)(F)F)n4)n3)(c3cccc(-n4[c-]cc(C(F)(F)F)n4)n3)c3cccc(-n4[c-]cc(C(F)(F)F)n4)n3)n2)N=C1.[C-]#[N+]c1c(F)c[c-]c(-c2cccc(C(c3cccc(-c4[c-]cc(F)c(C#N)c4F)n3)(c3cccc(-c4[c-]cc(F)c(C#N)c4F)n3)c3cccc(-c4[c-]cc(F)c([N+]#[C-])c4F)n3)n2)c1F.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[c-]1c(-c2ccccn2)cccc1C(c1[c-]c(-c2ccccn2)ccc1)(c1[c-]c(-c2ccccn2)ccc1)c1[c-]c(-c2ccccn2)ccc1.[c-]1c(-n2cccn2)cccc1C(c1[c-]c(-n2cccn2)ccc1)(c1[c-]c(-n2cccn2)ccc1)c1[c-]c(-n2cccn2)ccc1.[c-]1c2cccc1C(c1ccccc1)(c1ccccc1)c1[c-]c(ccc1)-c1cccc(n1)C1(c3cccc-2n3)c2cccc(n2)-c2[c-]c(ccc2)C(c2ccccc2)(c2ccccc2)c2[c-]c(ccc2)-c2cccc1n2.[c-]1ccccc1-c1cccc(C(c2[c-]c(-c3ccccn3)ccc2)(c2[c-]c(-c3ccccn3)ccc2)c2cccc(-c3[c-]cccc3)n2)n1
InChIInChI=1S/C71H44N4.C51H36N4.C49H16F8N8.C45H48N16.2C45H28N4.C38H21F9N11.C37H24N8.16Pt/c1-5-25-53(26-6-1)69(54-27-7-2-8-28-54)57-33-13-21-49(45-57)61-37-17-41-65(72-61)71(66-42-18-38-62(73-66)50-22-14-34-58(69)46-50)67-43-19-39-63(74-67)51-23-15-35-59(47-51)70(55-29-9-3-10-30-55,56-31-11-4-12-32-56)60-36-16-24-52(48-60)64-40-20-44-68(71)75-64;1-49(2)37-17-5-13-33(29-37)41-21-9-25-45(52-41)51(46-26-10-22-42(53-46)34-14-6-18-38(49)30-34)47-27-11-23-43(54-47)35-15-7-19-39(31-35)50(3,4)40-20-8-16-36(32-40)44-24-12-28-48(51)55-44;1-60-47-33(52)21-17-27(45(47)56)37-9-5-13-41(64-37)49(39-11-3-7-35(62-39)25-15-19-31(50)29(23-58)43(25)54,40-12-4-8-36(63-40)26-16-20-32(51)30(24-59)44(26)55)42-14-6-10-38(65-42)28-18-22-34(53)48(61-2)46(28)57;1-41(2,3)37-46-25-58(54-37)33-21-13-17-29(50-33)45(30-18-14-22-34(51-30)59-26-47-38(55-59)42(4,5)6,31-19-15-23-35(52-31)60-27-48-39(56-60)43(7,8)9)32-20-16-24-36(53-32)61-28-49-40(57-61)44(10,11)12;1-5-25-46-41(21-1)33-13-9-17-37(29-33)45(38-18-10-14-34(30-38)42-22-2-6-26-47-42,39-19-11-15-35(31-39)43-23-3-7-27-48-43)40-20-12-16-36(32-40)44-24-4-8-28-49-44;1-3-15-33(16-4-1)41-25-13-27-43(48-41)45(37-21-11-19-35(31-37)39-23-7-9-29-46-39,38-22-12-20-36(32-38)40-24-8-10-30-47-40)44-28-14-26-42(49-44)34-17-5-2-6-18-34;1-22-20-24(48-21-22)23-6-2-7-25(49-23)35(26-8-3-11-32(50-26)56-17-14-29(53-56)36(39,40)41,27-9-4-12-33(51-27)57-18-15-30(54-57)37(42,43)44)28-10-5-13-34(52-28)58-19-16-31(55-58)38(45,46)47;1-9-29(25-33(13-1)42-21-5-17-38-42)37(30-10-2-14-34(26-30)43-22-6-18-39-43,31-11-3-15-35(27-31)44-23-7-19-40-44)32-12-4-16-36(28-32)45-24-8-20-41-45;;;;;;;;;;;;;;;;/h1-44H;5-28H,1-4H3;3-14,19-22H;13-24H,1-12H3;1-28H;1-15,17,19-30H;2-16,20-21,24H,1H3;1-24H;;;;;;;;;;;;;;;;/q6*-4;-3;-4;;15*+2
InChIKeyGGKMQUNVGKUEHX-UHFFFAOYSA-N
MW9093.78 g/mol
LogP76.29
Rot. Bonds52

About CID 158538939

CID 158538939 (PubChem CID 158538939) has the molecular formula C381H245F17N59Pt16- and a molecular weight of 9093.78 g/mol.

Molecular Properties

Compound NameCID 158538939
PubChem CID158538939
Molecular FormulaC381H245F17N59Pt16-
Molecular Weight9093.78 g/mol
Exact Mass9087.51
IUPAC Name—
SMILESCC(C)(C)c1n[c-]n(-c2cccc(C(c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)(c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)n2)n1.CC1(C)c2[c-]c(ccc2)-c2cccc(n2)C2(c3cccc(n3)-c3[c-]c1ccc3)c1cccc(n1)-c1[c-]c(ccc1)C(C)(C)c1[c-]c(ccc1)-c1cccc2n1.CC1=CC(c2cccc(C(c3cccc(-n4[c-]cc(C(F)(F)F)n4)n3)(c3cccc(-n4[c-]cc(C(F)(F)F)n4)n3)c3cccc(-n4[c-]cc(C(F)(F)F)n4)n3)n2)N=C1.[C-]#[N+]c1c(F)c[c-]c(-c2cccc(C(c3cccc(-c4[c-]cc(F)c(C#N)c4F)n3)(c3cccc(-c4[c-]cc(F)c(C#N)c4F)n3)c3cccc(-c4[c-]cc(F)c([N+]#[C-])c4F)n3)n2)c1F.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[c-]1c(-c2ccccn2)cccc1C(c1[c-]c(-c2ccccn2)ccc1)(c1[c-]c(-c2ccccn2)ccc1)c1[c-]c(-c2ccccn2)ccc1.[c-]1c(-n2cccn2)cccc1C(c1[c-]c(-n2cccn2)ccc1)(c1[c-]c(-n2cccn2)ccc1)c1[c-]c(-n2cccn2)ccc1.[c-]1c2cccc1C(c1ccccc1)(c1ccccc1)c1[c-]c(ccc1)-c1cccc(n1)C1(c3cccc-2n3)c2cccc(n2)-c2[c-]c(ccc2)C(c2ccccc2)(c2ccccc2)c2[c-]c(ccc2)-c2cccc1n2.[c-]1ccccc1-c1cccc(C(c2[c-]c(-c3ccccn3)ccc2)(c2[c-]c(-c3ccccn3)ccc2)c2cccc(-c3[c-]cccc3)n2)n1
InChIInChI=1S/C71H44N4.C51H36N4.C49H16F8N8.C45H48N16.2C45H28N4.C38H21F9N11.C37H24N8.16Pt/c1-5-25-53(26-6-1)69(54-27-7-2-8-28-54)57-33-13-21-49(45-57)61-37-17-41-65(72-61)71(66-42-18-38-62(73-66)50-22-14-34-58(69)46-50)67-43-19-39-63(74-67)51-23-15-35-59(47-51)70(55-29-9-3-10-30-55,56-31-11-4-12-32-56)60-36-16-24-52(48-60)64-40-20-44-68(71)75-64;1-49(2)37-17-5-13-33(29-37)41-21-9-25-45(52-41)51(46-26-10-22-42(53-46)34-14-6-18-38(49)30-34)47-27-11-23-43(54-47)35-15-7-19-39(31-35)50(3,4)40-20-8-16-36(32-40)44-24-12-28-48(51)55-44;1-60-47-33(52)21-17-27(45(47)56)37-9-5-13-41(64-37)49(39-11-3-7-35(62-39)25-15-19-31(50)29(23-58)43(25)54,40-12-4-8-36(63-40)26-16-20-32(51)30(24-59)44(26)55)42-14-6-10-38(65-42)28-18-22-34(53)48(61-2)46(28)57;1-41(2,3)37-46-25-58(54-37)33-21-13-17-29(50-33)45(30-18-14-22-34(51-30)59-26-47-38(55-59)42(4,5)6,31-19-15-23-35(52-31)60-27-48-39(56-60)43(7,8)9)32-20-16-24-36(53-32)61-28-49-40(57-61)44(10,11)12;1-5-25-46-41(21-1)33-13-9-17-37(29-33)45(38-18-10-14-34(30-38)42-22-2-6-26-47-42,39-19-11-15-35(31-39)43-23-3-7-27-48-43)40-20-12-16-36(32-40)44-24-4-8-28-49-44;1-3-15-33(16-4-1)41-25-13-27-43(48-41)45(37-21-11-19-35(31-37)39-23-7-9-29-46-39,38-22-12-20-36(32-38)40-24-8-10-30-47-40)44-28-14-26-42(49-44)34-17-5-2-6-18-34;1-22-20-24(48-21-22)23-6-2-7-25(49-23)35(26-8-3-11-32(50-26)56-17-14-29(53-56)36(39,40)41,27-9-4-12-33(51-27)57-18-15-30(54-57)37(42,43)44)28-10-5-13-34(52-28)58-19-16-31(55-58)38(45,46)47;1-9-29(25-33(13-1)42-21-5-17-38-42)37(30-10-2-14-34(26-30)43-22-6-18-39-43,31-11-3-15-35(27-31)44-23-7-19-40-44)32-12-4-16-36(28-32)45-24-8-20-41-45;;;;;;;;;;;;;;;;/h1-44H;5-28H,1-4H3;3-14,19-22H;13-24H,1-12H3;1-28H;1-15,17,19-30H;2-16,20-21,24H,1H3;1-24H;;;;;;;;;;;;;;;;/q6*-4;-3;-4;;15*+2
InChIKeyGGKMQUNVGKUEHX-UHFFFAOYSA-N
XLogP76.29
TPSA677.16 Ų
H-Bond Donors
H-Bond Acceptors57
Rotatable Bonds52
Heavy Atoms473
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5009093.78
LogP ≤ 576.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1057

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Related Compounds

platinum(2+);3-pyridin-4-yl-6-[2-[5-pyridin-4-yl-6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]propan-2-yl]-2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]pyridine
CID 57739768
(1S)-12,12,20-trimethyl-4-(trifluoromethyl)-5,6,21-triaza-24,25-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7,9,11(25),13,15,17(24),18(23),19,21-undecaene
CID 57913981
(1S)-20-isocyano-12,12-dimethyl-4-(trifluoromethyl)-5,6,21-triaza-24,25-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7,9,11(25),13,15,17(24),18,20,22-undecaene
CID 57914047
(1S)-20-fluoro-12,12-dimethyl-4-(trifluoromethyl)-5,6,21-triaza-24,25-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7,9,11(25),13,15,17(24),18,20,22-undecaene
CID 57914056
(1R)-19-fluoro-12,12-dimethyl-4,20-bis(trifluoromethyl)-5,6,22-triaza-24,25-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7,9,11(25),13,15,17(24),18,20,22-undecaene
CID 57914155
(1S)-19-fluoro-12,12-dimethyl-4,20-bis(trifluoromethyl)-5,6,21-triaza-24,25-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7,9,11(25),13,15,17(24),18,20,22-undecaene
CID 57914168
(1S)-12,12-dimethyl-4,20-bis(trifluoromethyl)-5,6,21-triaza-24,25-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7,9,11(25),13,15,17(24),18,20,22-undecaene
CID 57914172
platinum;2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-6-[9-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]fluoren-9-yl]pyridine
CID 57935324
2-(3-methyl-5H-pyrazol-5-id-1-yl)-6-[9-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]fluoren-9-yl]pyridine;platinum
CID 58435396
5-tert-butyl-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine;2-tert-butyl-5-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]-4H-pyrimidin-4-ide;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+)
CID 153425421
2-tert-butyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-2-pyridinyl]pyrimidine
CID 153425424
2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);bis(iridium);3-phenyl-1-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]isoquinoline
CID 153425431

Frequently Asked Questions

What is the IUPAC name of CID 158538939?
The IUPAC name of CID 158538939 (CID 158538939) is not available.
What is the SMILES notation for CID 158538939?
The canonical SMILES for CID 158538939 is CC(C)(C)c1n[c-]n(-c2cccc(C(c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)(c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)n2)n1.CC1(C)c2[c-]c(ccc2)-c2cccc(n2)C2(c3cccc(n3)-c3[c-]c1ccc3)c1cccc(n1)-c1[c-]c(ccc1)C(C)(C)c1[c-]c(ccc1)-c1cccc2n1.CC1=CC(c2cccc(C(c3cccc(-n4[c-]cc(C(F)(F)F)n4)n3)(c3cccc(-n4[c-]cc(C(F)(F)F)n4)n3)c3cccc(-n4[c-]cc(C(F)(F)F)n4)n3)n2)N=C1.[C-]#[N+]c1c(F)c[c-]c(-c2cccc(C(c3cccc(-c4[c-]cc(F)c(C#N)c4F)n3)(c3cccc(-c4[c-]cc(F)c(C#N)c4F)n3)c3cccc(-c4[c-]cc(F)c([N+]#[C-])c4F)n3)n2)c1F.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[c-]1c(-c2ccccn2)cccc1C(c1[c-]c(-c2ccccn2)ccc1)(c1[c-]c(-c2ccccn2)ccc1)c1[c-]c(-c2ccccn2)ccc1.[c-]1c(-n2cccn2)cccc1C(c1[c-]c(-n2cccn2)ccc1)(c1[c-]c(-n2cccn2)ccc1)c1[c-]c(-n2cccn2)ccc1.[c-]1c2cccc1C(c1ccccc1)(c1ccccc1)c1[c-]c(ccc1)-c1cccc(n1)C1(c3cccc-2n3)c2cccc(n2)-c2[c-]c(ccc2)C(c2ccccc2)(c2ccccc2)c2[c-]c(ccc2)-c2cccc1n2.[c-]1ccccc1-c1cccc(C(c2[c-]c(-c3ccccn3)ccc2)(c2[c-]c(-c3ccccn3)ccc2)c2cccc(-c3[c-]cccc3)n2)n1.
What is the InChIKey of CID 158538939?
The InChIKey is GGKMQUNVGKUEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H44N4.C51H36N4.C49H16F8N8.C45H48N16.2C45H28N4.C38H21F9N11.C37H24N8.16Pt/c1-5-25-53(26-6-1)69(54-27-7-2-8-28-54)57-33-13-21-49(45-57)61-37-17-41-65(72-61)71(66-42-18-38-62(73-66)50-22-14-34-58(69)46-50)67-43-19-39-63(74-67)51-23-15-35-59(47-51)70(55-29-9-3-10-30-55,56-31-11-4-12-32-56)60-36-16-24-52(48-60)64-40-20-44-68(71)75-64;1-49(2)37-17-5-13-33(29-37)41-21-9-25-45(52-41)51(46-26-10-22-42(53-46)34-14-6-18-38(49)30-34)47-27-11-23-43(54-47)35-15-7-19-39(31-35)50(3,4)40-20-8-16-36(32-40)44-24-12-28-48(51)55-44;1-60-47-33(52)21-17-27(45(47)56)37-9-5-13-41(64-37)49(39-11-3-7-35(62-39)25-15-19-31(50)29(23-58)43(25)54,40-12-4-8-36(63-40)26-16-20-32(51)30(24-59)44(26)55)42-14-6-10-38(65-42)28-18-22-34(53)48(61-2)46(28)57;1-41(2,3)37-46-25-58(54-37)33-21-13-17-29(50-33)45(30-18-14-22-34(51-30)59-26-47-38(55-59)42(4,5)6,31-19-15-23-35(52-31)60-27-48-39(56-60)43(7,8)9)32-20-16-24-36(53-32)61-28-49-40(57-61)44(10,11)12;1-5-25-46-41(21-1)33-13-9-17-37(29-33)45(38-18-10-14-34(30-38)42-22-2-6-26-47-42,39-19-11-15-35(31-39)43-23-3-7-27-48-43)40-20-12-16-36(32-40)44-24-4-8-28-49-44;1-3-15-33(16-4-1)41-25-13-27-43(48-41)45(37-21-11-19-35(31-37)39-23-7-9-29-46-39,38-22-12-20-36(32-38)40-24-8-10-30-47-40)44-28-14-26-42(49-44)34-17-5-2-6-18-34;1-22-20-24(48-21-22)23-6-2-7-25(49-23)35(26-8-3-11-32(50-26)56-17-14-29(53-56)36(39,40)41,27-9-4-12-33(51-27)57-18-15-30(54-57)37(42,43)44)28-10-5-13-34(52-28)58-19-16-31(55-58)38(45,46)47;1-9-29(25-33(13-1)42-21-5-17-38-42)37(30-10-2-14-34(26-30)43-22-6-18-39-43,31-11-3-15-35(27-31)44-23-7-19-40-44)32-12-4-16-36(28-32)45-24-8-20-41-45;;;;;;;;;;;;;;;;/h1-44H;5-28H,1-4H3;3-14,19-22H;13-24H,1-12H3;1-28H;1-15,17,19-30H;2-16,20-21,24H,1H3;1-24H;;;;;;;;;;;;;;;;/q6*-4;-3;-4;;15*+2.
What are the key properties of CID 158538939?
CID 158538939 has a molecular weight of 9093.78 g/mol, XLogP of 76.29, 52 rotatable bonds, 0 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158538939 is sourced from PubChem (CID 158538939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).