3,12-dimethyl-8,17-diphenyl-3,6,8,12,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11(20),13,15-octaene;4-methyl-8,13,17-triphenyl-4,8,13,17,19,21-hexaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2,5,7(21),9,11,14,16(19)-octaene;3-phenyl-8,13,17-trithia-3,6,15,20,22-pentaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene;tetrakis(platinum(2+));3,8,13,17-tetraphenyl-3,6,8,13,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene

C113H77N35Pt4S3 — CID 159424440

IUPAC3,12-dimethyl-8,17-diphenyl-3,6,8,12,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11(20),13,15-octaene;4-methyl-8,13,17-triphenyl-4,8,13,17,19,21-hexaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2,5,7(21),9,11,14,16(19)-octaene;3-phenyl-8,13,17-trithia-3,6,15,20,22-pentaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene;tetrakis(platinum(2+));3,8,13,17-tetraphenyl-3,6,8,13,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene
SMILESC1=C2[N-]/C(=N\c3cn(-c4ccccc4)c(n3)C3=CN(c4ccccc4)/C(=N/c4nc2cn4-c2ccccc2)[N-]3)N1c1ccccc1.C1=C2[N-]/C(=N\c3cn(-c4ccccc4)c(n3)C3=CS/C(=N/c4nc2cs4)[N-]3)S1.CN1C=C2[N-]/C1=C\c1nc(cn1-c1ccccc1)C1=CN(c3ccccc3)/C(=C/c3nc2cn3-c2ccccc2)[N-]1.Cn1cc2nc1C1=CN(c3ccccc3)/C(=N/c3cn(C)c(n3)C3=CN(c4ccccc4)/C(=N/2)[N-]3)[N-]1.[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C36H24N10.C33H24N8.C26H20N10.C18H9N7S3.4Pt/c1-5-13-25(14-6-1)43-24-32-40-33(43)31-23-46(28-19-11-4-12-20-28)36(39-31)42-35-38-30(22-45(35)27-17-9-3-10-18-27)29-21-44(34(37-29)41-32)26-15-7-2-8-16-26;1-38-19-26-27-20-40(24-13-7-3-8-14-24)32(35-27)18-33-37-29(22-41(33)25-15-9-4-10-16-25)28-21-39(23-11-5-2-6-12-23)31(36-28)17-30(38)34-26;1-33-15-21-29-23(33)19-13-35(17-9-5-3-6-10-17)25(27-19)32-22-16-34(2)24(30-22)20-14-36(26(28-20)31-21)18-11-7-4-8-12-18;1-2-4-10(5-3-1)25-6-14-22-15(25)13-9-28-18(21-13)24-17-20-12(8-27-17)11-7-26-16(19-11)23-14;;;;/h1-24H;2-22H,1H3;3-16H,1-2H3;1-9H;;;;/q4*-2;4*+2/b;30-17+,33-18+;;;;;;
InChIKeyLQECQALAPBIPFT-OVQWAKCNSA-N
MW2801.62 g/mol
LogP26.38
Rot. Bonds10

About 3,12-dimethyl-8,17-diphenyl-3,6,8,12,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11(20),13,15-octaene;4-methyl-8,13,17-triphenyl-4,8,13,17,19,21-hexaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2,5,7(21),9,11,14,16(19)-octaene;3-phenyl-8,13,17-trithia-3,6,15,20,22-pentaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene;tetrakis(platinum(2+));3,8,13,17-tetraphenyl-3,6,8,13,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene

3,12-dimethyl-8,17-diphenyl-3,6,8,12,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11(20),13,15-octaene;4-methyl-8,13,17-triphenyl-4,8,13,17,19,21-hexaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2,5,7(21),9,11,14,16(19)-octaene;3-phenyl-8,13,17-trithia-3,6,15,20,22-pentaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene;tetrakis(platinum(2+));3,8,13,17-tetraphenyl-3,6,8,13,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene (PubChem CID 159424440) has the molecular formula C113H77N35Pt4S3 and a molecular weight of 2801.62 g/mol. Its IUPAC name is 3,12-dimethyl-8,17-diphenyl-3,6,8,12,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11(20),13,15-octaene;4-methyl-8,13,17-triphenyl-4,8,13,17,19,21-hexaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2,5,7(21),9,11,14,16(19)-octaene;3-phenyl-8,13,17-trithia-3,6,15,20,22-pentaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene;tetrakis(platinum(2+));3,8,13,17-tetraphenyl-3,6,8,13,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene.

Molecular Properties

Compound Name3,12-dimethyl-8,17-diphenyl-3,6,8,12,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11(20),13,15-octaene;4-methyl-8,13,17-triphenyl-4,8,13,17,19,21-hexaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2,5,7(21),9,11,14,16(19)-octaene;3-phenyl-8,13,17-trithia-3,6,15,20,22-pentaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene;tetrakis(platinum(2+));3,8,13,17-tetraphenyl-3,6,8,13,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene
PubChem CID159424440
Molecular FormulaC113H77N35Pt4S3
Molecular Weight2801.62 g/mol
Exact Mass2799.49
IUPAC Name3,12-dimethyl-8,17-diphenyl-3,6,8,12,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11(20),13,15-octaene;4-methyl-8,13,17-triphenyl-4,8,13,17,19,21-hexaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2,5,7(21),9,11,14,16(19)-octaene;3-phenyl-8,13,17-trithia-3,6,15,20,22-pentaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene;tetrakis(platinum(2+));3,8,13,17-tetraphenyl-3,6,8,13,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene
SMILESC1=C2[N-]/C(=N\c3cn(-c4ccccc4)c(n3)C3=CN(c4ccccc4)/C(=N/c4nc2cn4-c2ccccc2)[N-]3)N1c1ccccc1.C1=C2[N-]/C(=N\c3cn(-c4ccccc4)c(n3)C3=CS/C(=N/c4nc2cs4)[N-]3)S1.CN1C=C2[N-]/C1=C\c1nc(cn1-c1ccccc1)C1=CN(c3ccccc3)/C(=C/c3nc2cn3-c2ccccc2)[N-]1.Cn1cc2nc1C1=CN(c3ccccc3)/C(=N/c3cn(C)c(n3)C3=CN(c4ccccc4)/C(=N/2)[N-]3)[N-]1.[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C36H24N10.C33H24N8.C26H20N10.C18H9N7S3.4Pt/c1-5-13-25(14-6-1)43-24-32-40-33(43)31-23-46(28-19-11-4-12-20-28)36(39-31)42-35-38-30(22-45(35)27-17-9-3-10-18-27)29-21-44(34(37-29)41-32)26-15-7-2-8-16-26;1-38-19-26-27-20-40(24-13-7-3-8-14-24)32(35-27)18-33-37-29(22-41(33)25-15-9-4-10-16-25)28-21-39(23-11-5-2-6-12-23)31(36-28)17-30(38)34-26;1-33-15-21-29-23(33)19-13-35(17-9-5-3-6-10-17)25(27-19)32-22-16-34(2)24(30-22)20-14-36(26(28-20)31-21)18-11-7-4-8-12-18;1-2-4-10(5-3-1)25-6-14-22-15(25)13-9-28-18(21-13)24-17-20-12(8-27-17)11-7-26-16(19-11)23-14;;;;/h1-24H;2-22H,1H3;3-16H,1-2H3;1-9H;;;;/q4*-2;4*+2/b;30-17+,33-18+;;;;;;
InChIKeyLQECQALAPBIPFT-OVQWAKCNSA-N
XLogP26.38
TPSA344.03 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds10
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002801.62
LogP ≤ 526.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Analyze 3,12-dimethyl-8,17-diphenyl-3,6,8,12,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11(20),13,15-octaene;4-methyl-8,13,17-triphenyl-4,8,13,17,19,21-hexaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2,5,7(21),9,11,14,16(19)-octaene;3-phenyl-8,13,17-trithia-3,6,15,20,22-pentaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene;tetrakis(platinum(2+));3,8,13,17-tetraphenyl-3,6,8,13,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,12-dimethyl-8,17-diphenyl-3,6,8,12,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11(20),13,15-octaene;4-methyl-8,13,17-triphenyl-4,8,13,17,19,21-hexaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2,5,7(21),9,11,14,16(19)-octaene;3-phenyl-8,13,17-trithia-3,6,15,20,22-pentaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene;tetrakis(platinum(2+));3,8,13,17-tetraphenyl-3,6,8,13,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene?
The IUPAC name of 3,12-dimethyl-8,17-diphenyl-3,6,8,12,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11(20),13,15-octaene;4-methyl-8,13,17-triphenyl-4,8,13,17,19,21-hexaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2,5,7(21),9,11,14,16(19)-octaene;3-phenyl-8,13,17-trithia-3,6,15,20,22-pentaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene;tetrakis(platinum(2+));3,8,13,17-tetraphenyl-3,6,8,13,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene (CID 159424440) is 3,12-dimethyl-8,17-diphenyl-3,6,8,12,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11(20),13,15-octaene;4-methyl-8,13,17-triphenyl-4,8,13,17,19,21-hexaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2,5,7(21),9,11,14,16(19)-octaene;3-phenyl-8,13,17-trithia-3,6,15,20,22-pentaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene;tetrakis(platinum(2+));3,8,13,17-tetraphenyl-3,6,8,13,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene.
What is the SMILES notation for 3,12-dimethyl-8,17-diphenyl-3,6,8,12,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11(20),13,15-octaene;4-methyl-8,13,17-triphenyl-4,8,13,17,19,21-hexaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2,5,7(21),9,11,14,16(19)-octaene;3-phenyl-8,13,17-trithia-3,6,15,20,22-pentaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene;tetrakis(platinum(2+));3,8,13,17-tetraphenyl-3,6,8,13,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene?
The canonical SMILES for 3,12-dimethyl-8,17-diphenyl-3,6,8,12,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11(20),13,15-octaene;4-methyl-8,13,17-triphenyl-4,8,13,17,19,21-hexaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2,5,7(21),9,11,14,16(19)-octaene;3-phenyl-8,13,17-trithia-3,6,15,20,22-pentaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene;tetrakis(platinum(2+));3,8,13,17-tetraphenyl-3,6,8,13,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene is C1=C2[N-]/C(=N\c3cn(-c4ccccc4)c(n3)C3=CN(c4ccccc4)/C(=N/c4nc2cn4-c2ccccc2)[N-]3)N1c1ccccc1.C1=C2[N-]/C(=N\c3cn(-c4ccccc4)c(n3)C3=CS/C(=N/c4nc2cs4)[N-]3)S1.CN1C=C2[N-]/C1=C\c1nc(cn1-c1ccccc1)C1=CN(c3ccccc3)/C(=C/c3nc2cn3-c2ccccc2)[N-]1.Cn1cc2nc1C1=CN(c3ccccc3)/C(=N/c3cn(C)c(n3)C3=CN(c4ccccc4)/C(=N/2)[N-]3)[N-]1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of 3,12-dimethyl-8,17-diphenyl-3,6,8,12,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11(20),13,15-octaene;4-methyl-8,13,17-triphenyl-4,8,13,17,19,21-hexaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2,5,7(21),9,11,14,16(19)-octaene;3-phenyl-8,13,17-trithia-3,6,15,20,22-pentaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene;tetrakis(platinum(2+));3,8,13,17-tetraphenyl-3,6,8,13,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene?
The InChIKey is LQECQALAPBIPFT-OVQWAKCNSA-N. The full InChI is InChI=1S/C36H24N10.C33H24N8.C26H20N10.C18H9N7S3.4Pt/c1-5-13-25(14-6-1)43-24-32-40-33(43)31-23-46(28-19-11-4-12-20-28)36(39-31)42-35-38-30(22-45(35)27-17-9-3-10-18-27)29-21-44(34(37-29)41-32)26-15-7-2-8-16-26;1-38-19-26-27-20-40(24-13-7-3-8-14-24)32(35-27)18-33-37-29(22-41(33)25-15-9-4-10-16-25)28-21-39(23-11-5-2-6-12-23)31(36-28)17-30(38)34-26;1-33-15-21-29-23(33)19-13-35(17-9-5-3-6-10-17)25(27-19)32-22-16-34(2)24(30-22)20-14-36(26(28-20)31-21)18-11-7-4-8-12-18;1-2-4-10(5-3-1)25-6-14-22-15(25)13-9-28-18(21-13)24-17-20-12(8-27-17)11-7-26-16(19-11)23-14;;;;/h1-24H;2-22H,1H3;3-16H,1-2H3;1-9H;;;;/q4*-2;4*+2/b;30-17+,33-18+;;;;;;.
What are the key properties of 3,12-dimethyl-8,17-diphenyl-3,6,8,12,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11(20),13,15-octaene;4-methyl-8,13,17-triphenyl-4,8,13,17,19,21-hexaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2,5,7(21),9,11,14,16(19)-octaene;3-phenyl-8,13,17-trithia-3,6,15,20,22-pentaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene;tetrakis(platinum(2+));3,8,13,17-tetraphenyl-3,6,8,13,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene?
3,12-dimethyl-8,17-diphenyl-3,6,8,12,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11(20),13,15-octaene;4-methyl-8,13,17-triphenyl-4,8,13,17,19,21-hexaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2,5,7(21),9,11,14,16(19)-octaene;3-phenyl-8,13,17-trithia-3,6,15,20,22-pentaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene;tetrakis(platinum(2+));3,8,13,17-tetraphenyl-3,6,8,13,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene has a molecular weight of 2801.62 g/mol, XLogP of 26.38, 10 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-dimethyl-8,17-diphenyl-3,6,8,12,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11(20),13,15-octaene;4-methyl-8,13,17-triphenyl-4,8,13,17,19,21-hexaza-20,22-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2,5,7(21),9,11,14,16(19)-octaene;3-phenyl-8,13,17-trithia-3,6,15,20,22-pentaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene;tetrakis(platinum(2+));3,8,13,17-tetraphenyl-3,6,8,13,15,17,20,22-octaza-19,21-diazanidapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(18),2(22),4,6,9,11,14(20),15-octaene is sourced from PubChem (CID 159424440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).