CID 157077187

C316H241F9N18Pt6 — CID 157077187

IUPAC—
SMILESCC(C)(C)c1cc2[c-]c(c1)-c1nc(cc(-c3ccccc3)c1F)-c1cc(C(C)(C)C)cc3c1[n-]c1c(cc(C(C)(C)C)cc13)-c1cc(-c3ccccc3)c(F)c-2n1.CC(C)(C)c1cc2c3[n-]c4c(cc(C(C)(C)C)cc4c3c1)-c1cc(-c3ccccc3)c(F)c(n1)-c1[c-]c(cc(-c3ccccc3)c1)-c1nc-2cc(-c2ccccc2)c1F.CC(C)(C)c1cc2c3[n-]c4c(cc(C(C)(C)C)cc4c3c1)-c1cc(-c3ccccc3)c(F)c(n1)-c1[c-]c(ccc1)-c1nc-2cc(-c2ccccc2)c1F.CC(C)(C)c1cc2c3[n-]c4c(cc(C(C)(C)C)cc4c3c1)-c1cc(-c3ccccc3)cc(n1)-c1[c-]c(cc(-c3ccc(-c4ccccc4)cc3)c1)-c1cc(-c3ccccc3)cc-2n1.Cc1c(-c2ccccc2)cc2nc1-c1[c-]c(ccc1)-c1nc(cc(-c3ccccc3)c1C(F)(F)F)-c1cc(C(C)(C)C)cc3c1[n-]c1c-2cc(C(C)(C)C)cc13.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c2cc(-c3ccc(-c4ccccc4)cc3)cc1-c1cc(-c3ccccc3)cc(n1)-c1cccc3c1[n-]c1c(cccc13)-c1cc(-c3ccccc3)cc-2n1
InChIInChI=1S/C60H47N3.C54H41F2N3.C52H45F2N3.C52H31N3.C50H40F3N3.C48H37F2N3.6Pt/c1-59(2,3)47-33-49-50-34-48(60(4,5)6)36-52-56-32-44(39-20-14-9-15-21-39)30-54(62-56)46-27-42(41-24-22-40(23-25-41)37-16-10-7-11-17-37)26-45(28-46)53-29-43(38-18-12-8-13-19-38)31-55(61-53)51(35-47)57(49)63-58(50)52;1-53(2,3)37-25-41-42-26-38(54(4,5)6)28-44-46-30-40(33-20-14-9-15-21-33)48(56)50(58-46)36-23-34(31-16-10-7-11-17-31)22-35(24-36)49-47(55)39(32-18-12-8-13-19-32)29-45(57-49)43(27-37)51(41)59-52(42)44;1-50(2,3)33-21-31-20-32(22-33)47-45(54)37(30-18-14-11-15-19-30)28-43(56-47)41-26-35(52(7,8)9)24-39-38-23-34(51(4,5)6)25-40(48(38)57-49(39)41)42-27-36(44(53)46(31)55-42)29-16-12-10-13-17-29;1-4-12-33(13-5-1)36-22-24-37(25-23-36)38-26-41-28-42(27-38)48-30-40(35-16-8-3-9-17-35)32-50(54-48)46-21-11-19-44-43-18-10-20-45(51(43)55-52(44)46)49-31-39(29-47(41)53-49)34-14-6-2-7-15-34;1-28-35(29-15-10-8-11-16-29)26-41-39-24-33(48(2,3)4)22-37-38-23-34(49(5,6)7)25-40(47(38)56-46(37)39)42-27-36(30-17-12-9-13-18-30)43(50(51,52)53)45(55-42)32-20-14-19-31(21-32)44(28)54-41;1-47(2,3)31-21-35-36-22-32(48(4,5)6)24-38-40-26-34(28-16-11-8-12-17-28)42(50)44(52-40)30-19-13-18-29(20-30)43-41(49)33(27-14-9-7-10-15-27)25-39(51-43)37(23-31)45(35)53-46(36)38;;;;;;/h7-27,29-36H,1-6H3;7-23,25-30H,1-6H3;10-19,21-28H,1-9H3;1-27,29-32H;8-20,22-27H,1-7H3;7-19,21-26H,1-6H3;;;;;;/q6*-2;6*+2
InChIKeyBNMWMDSDMLMDMA-UHFFFAOYSA-N
MW5631.98 g/mol
LogP83.89
Rot. Bonds17

About CID 157077187

CID 157077187 (PubChem CID 157077187) has the molecular formula C316H241F9N18Pt6 and a molecular weight of 5631.98 g/mol.

Molecular Properties

Compound NameCID 157077187
PubChem CID157077187
Molecular FormulaC316H241F9N18Pt6
Molecular Weight5631.98 g/mol
Exact Mass5627.72
IUPAC Name—
SMILESCC(C)(C)c1cc2[c-]c(c1)-c1nc(cc(-c3ccccc3)c1F)-c1cc(C(C)(C)C)cc3c1[n-]c1c(cc(C(C)(C)C)cc13)-c1cc(-c3ccccc3)c(F)c-2n1.CC(C)(C)c1cc2c3[n-]c4c(cc(C(C)(C)C)cc4c3c1)-c1cc(-c3ccccc3)c(F)c(n1)-c1[c-]c(cc(-c3ccccc3)c1)-c1nc-2cc(-c2ccccc2)c1F.CC(C)(C)c1cc2c3[n-]c4c(cc(C(C)(C)C)cc4c3c1)-c1cc(-c3ccccc3)c(F)c(n1)-c1[c-]c(ccc1)-c1nc-2cc(-c2ccccc2)c1F.CC(C)(C)c1cc2c3[n-]c4c(cc(C(C)(C)C)cc4c3c1)-c1cc(-c3ccccc3)cc(n1)-c1[c-]c(cc(-c3ccc(-c4ccccc4)cc3)c1)-c1cc(-c3ccccc3)cc-2n1.Cc1c(-c2ccccc2)cc2nc1-c1[c-]c(ccc1)-c1nc(cc(-c3ccccc3)c1C(F)(F)F)-c1cc(C(C)(C)C)cc3c1[n-]c1c-2cc(C(C)(C)C)cc13.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c2cc(-c3ccc(-c4ccccc4)cc3)cc1-c1cc(-c3ccccc3)cc(n1)-c1cccc3c1[n-]c1c(cccc13)-c1cc(-c3ccccc3)cc-2n1
InChIInChI=1S/C60H47N3.C54H41F2N3.C52H45F2N3.C52H31N3.C50H40F3N3.C48H37F2N3.6Pt/c1-59(2,3)47-33-49-50-34-48(60(4,5)6)36-52-56-32-44(39-20-14-9-15-21-39)30-54(62-56)46-27-42(41-24-22-40(23-25-41)37-16-10-7-11-17-37)26-45(28-46)53-29-43(38-18-12-8-13-19-38)31-55(61-53)51(35-47)57(49)63-58(50)52;1-53(2,3)37-25-41-42-26-38(54(4,5)6)28-44-46-30-40(33-20-14-9-15-21-33)48(56)50(58-46)36-23-34(31-16-10-7-11-17-31)22-35(24-36)49-47(55)39(32-18-12-8-13-19-32)29-45(57-49)43(27-37)51(41)59-52(42)44;1-50(2,3)33-21-31-20-32(22-33)47-45(54)37(30-18-14-11-15-19-30)28-43(56-47)41-26-35(52(7,8)9)24-39-38-23-34(51(4,5)6)25-40(48(38)57-49(39)41)42-27-36(44(53)46(31)55-42)29-16-12-10-13-17-29;1-4-12-33(13-5-1)36-22-24-37(25-23-36)38-26-41-28-42(27-38)48-30-40(35-16-8-3-9-17-35)32-50(54-48)46-21-11-19-44-43-18-10-20-45(51(43)55-52(44)46)49-31-39(29-47(41)53-49)34-14-6-2-7-15-34;1-28-35(29-15-10-8-11-16-29)26-41-39-24-33(48(2,3)4)22-37-38-23-34(49(5,6)7)25-40(47(38)56-46(37)39)42-27-36(30-17-12-9-13-18-30)43(50(51,52)53)45(55-42)32-20-14-19-31(21-32)44(28)54-41;1-47(2,3)31-21-35-36-22-32(48(4,5)6)24-38-40-26-34(28-16-11-8-12-17-28)42(50)44(52-40)30-19-13-18-29(20-30)43-41(49)33(27-14-9-7-10-15-27)25-39(51-43)37(23-31)45(35)53-46(36)38;;;;;;/h7-27,29-36H,1-6H3;7-23,25-30H,1-6H3;10-19,21-28H,1-9H3;1-27,29-32H;8-20,22-27H,1-7H3;7-19,21-26H,1-6H3;;;;;;/q6*-2;6*+2
InChIKeyBNMWMDSDMLMDMA-UHFFFAOYSA-N
XLogP83.89
TPSA239.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms349
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005631.98
LogP ≤ 583.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of CID 157077187?
The IUPAC name of CID 157077187 (CID 157077187) is not available.
What is the SMILES notation for CID 157077187?
The canonical SMILES for CID 157077187 is CC(C)(C)c1cc2[c-]c(c1)-c1nc(cc(-c3ccccc3)c1F)-c1cc(C(C)(C)C)cc3c1[n-]c1c(cc(C(C)(C)C)cc13)-c1cc(-c3ccccc3)c(F)c-2n1.CC(C)(C)c1cc2c3[n-]c4c(cc(C(C)(C)C)cc4c3c1)-c1cc(-c3ccccc3)c(F)c(n1)-c1[c-]c(cc(-c3ccccc3)c1)-c1nc-2cc(-c2ccccc2)c1F.CC(C)(C)c1cc2c3[n-]c4c(cc(C(C)(C)C)cc4c3c1)-c1cc(-c3ccccc3)c(F)c(n1)-c1[c-]c(ccc1)-c1nc-2cc(-c2ccccc2)c1F.CC(C)(C)c1cc2c3[n-]c4c(cc(C(C)(C)C)cc4c3c1)-c1cc(-c3ccccc3)cc(n1)-c1[c-]c(cc(-c3ccc(-c4ccccc4)cc3)c1)-c1cc(-c3ccccc3)cc-2n1.Cc1c(-c2ccccc2)cc2nc1-c1[c-]c(ccc1)-c1nc(cc(-c3ccccc3)c1C(F)(F)F)-c1cc(C(C)(C)C)cc3c1[n-]c1c-2cc(C(C)(C)C)cc13.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c2cc(-c3ccc(-c4ccccc4)cc3)cc1-c1cc(-c3ccccc3)cc(n1)-c1cccc3c1[n-]c1c(cccc13)-c1cc(-c3ccccc3)cc-2n1.
What is the InChIKey of CID 157077187?
The InChIKey is BNMWMDSDMLMDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H47N3.C54H41F2N3.C52H45F2N3.C52H31N3.C50H40F3N3.C48H37F2N3.6Pt/c1-59(2,3)47-33-49-50-34-48(60(4,5)6)36-52-56-32-44(39-20-14-9-15-21-39)30-54(62-56)46-27-42(41-24-22-40(23-25-41)37-16-10-7-11-17-37)26-45(28-46)53-29-43(38-18-12-8-13-19-38)31-55(61-53)51(35-47)57(49)63-58(50)52;1-53(2,3)37-25-41-42-26-38(54(4,5)6)28-44-46-30-40(33-20-14-9-15-21-33)48(56)50(58-46)36-23-34(31-16-10-7-11-17-31)22-35(24-36)49-47(55)39(32-18-12-8-13-19-32)29-45(57-49)43(27-37)51(41)59-52(42)44;1-50(2,3)33-21-31-20-32(22-33)47-45(54)37(30-18-14-11-15-19-30)28-43(56-47)41-26-35(52(7,8)9)24-39-38-23-34(51(4,5)6)25-40(48(38)57-49(39)41)42-27-36(44(53)46(31)55-42)29-16-12-10-13-17-29;1-4-12-33(13-5-1)36-22-24-37(25-23-36)38-26-41-28-42(27-38)48-30-40(35-16-8-3-9-17-35)32-50(54-48)46-21-11-19-44-43-18-10-20-45(51(43)55-52(44)46)49-31-39(29-47(41)53-49)34-14-6-2-7-15-34;1-28-35(29-15-10-8-11-16-29)26-41-39-24-33(48(2,3)4)22-37-38-23-34(49(5,6)7)25-40(47(38)56-46(37)39)42-27-36(30-17-12-9-13-18-30)43(50(51,52)53)45(55-42)32-20-14-19-31(21-32)44(28)54-41;1-47(2,3)31-21-35-36-22-32(48(4,5)6)24-38-40-26-34(28-16-11-8-12-17-28)42(50)44(52-40)30-19-13-18-29(20-30)43-41(49)33(27-14-9-7-10-15-27)25-39(51-43)37(23-31)45(35)53-46(36)38;;;;;;/h7-27,29-36H,1-6H3;7-23,25-30H,1-6H3;10-19,21-28H,1-9H3;1-27,29-32H;8-20,22-27H,1-7H3;7-19,21-26H,1-6H3;;;;;;/q6*-2;6*+2.
What are the key properties of CID 157077187?
CID 157077187 has a molecular weight of 5631.98 g/mol, XLogP of 83.89, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157077187 is sourced from PubChem (CID 157077187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).