CID 159106244

C244H234N30O2Pt5 — CID 159106244

IUPAC—
SMILESCC(C)(c1cn2c3cccc(C4CCCCC4)c3c3ncc[c-]c3c2n1)C(C)(C)c1cn2c3cccc(C4CCCCC4)c3c3ncc[c-]c3c2n1.CC(C)c1ccc2c3c1c1ncc[c-]c1c1nc(CCc4nc5c6[c-]ccnc6c6c(C(C)C)ccc7c6n5c4CC7)c(n13)CC2.CC(C)c1cccc(C(C)C)c1-c1c(CCc2nc3c4[c-]ccnc4c4c(C(C)C)cccc4n3c2-c2c(C(C)C)cccc2C(C)C)nc2c3[c-]ccnc3c3c(C(C)C)cccc3n12.CC(C)c1cccc(C(C)C)c1-c1cnc2c3[c-]c(Oc4[c-]c5c(nc4)c4c(C(C)C)cccc4n4c(-c6c(C(C)C)cccc6C(C)C)cnc54)cnc3c3c(C(C)C)cccc3n12.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(Oc2[c-]c3c(nc2)c2c(C4CCCCC4)cccc2n2ccnc32)cnc2c1c1nccn1c1cccc(C3CCCCC3)c21
InChIInChI=1S/C60H62N6.C58H58N6O.C46H46N6.C40H34N6O.C40H34N6.5Pt/c1-33(2)39-19-13-20-40(34(3)4)51(39)57-47(63-59-45-25-17-31-61-55(45)53-43(37(9)10)23-15-27-49(53)65(57)59)29-30-48-58(52-41(35(5)6)21-14-22-42(52)36(7)8)66-50-28-16-24-44(38(11)12)54(50)56-46(60(66)64-48)26-18-32-62-56;1-31(2)39-17-13-18-40(32(3)4)51(39)49-29-61-57-45-25-37(27-59-55(45)53-43(35(9)10)21-15-23-47(53)63(49)57)65-38-26-46-56(60-28-38)54-44(36(11)12)22-16-24-48(54)64-50(30-62-58(46)64)52-41(33(5)6)19-14-20-42(52)34(7)8;1-45(2,37-27-51-35-23-11-19-31(29-15-7-5-8-16-29)39(35)41-33(43(51)49-37)21-13-25-47-41)46(3,4)38-28-52-36-24-12-20-32(30-17-9-6-10-18-30)40(36)42-34(44(52)50-38)22-14-26-48-42;1-3-9-25(10-4-1)29-13-7-15-33-35(29)37-31(39-41-17-19-45(33)39)21-27(23-43-37)47-28-22-32-38(44-24-28)36-30(26-11-5-2-6-12-26)14-8-16-34(36)46-20-18-42-40(32)46;1-21(2)25-13-9-23-11-17-31-29(43-39-27-7-5-19-41-35(27)33(25)37(23)45(31)39)15-16-30-32-18-12-24-10-14-26(22(3)4)34-36-28(8-6-20-42-36)40(44-30)46(32)38(24)34;;;;;/h13-24,27-28,31-38H,29-30H2,1-12H3;13-24,27-36H,1-12H3;11-14,19-20,23-30H,5-10,15-18H2,1-4H3;7-8,13-20,23-26H,1-6,9-12H2;5-6,9-10,13-14,19-22H,11-12,15-18H2,1-4H3;;;;;/q5*-2;5*+2
InChIKeyBPCIFDQUOHRMEM-UHFFFAOYSA-N
MW4594.15 g/mol
LogP61.11
Rot. Bonds35

About CID 159106244

CID 159106244 (PubChem CID 159106244) has the molecular formula C244H234N30O2Pt5 and a molecular weight of 4594.15 g/mol.

Molecular Properties

Compound NameCID 159106244
PubChem CID159106244
Molecular FormulaC244H234N30O2Pt5
Molecular Weight4594.15 g/mol
Exact Mass4590.74
IUPAC Name—
SMILESCC(C)(c1cn2c3cccc(C4CCCCC4)c3c3ncc[c-]c3c2n1)C(C)(C)c1cn2c3cccc(C4CCCCC4)c3c3ncc[c-]c3c2n1.CC(C)c1ccc2c3c1c1ncc[c-]c1c1nc(CCc4nc5c6[c-]ccnc6c6c(C(C)C)ccc7c6n5c4CC7)c(n13)CC2.CC(C)c1cccc(C(C)C)c1-c1c(CCc2nc3c4[c-]ccnc4c4c(C(C)C)cccc4n3c2-c2c(C(C)C)cccc2C(C)C)nc2c3[c-]ccnc3c3c(C(C)C)cccc3n12.CC(C)c1cccc(C(C)C)c1-c1cnc2c3[c-]c(Oc4[c-]c5c(nc4)c4c(C(C)C)cccc4n4c(-c6c(C(C)C)cccc6C(C)C)cnc54)cnc3c3c(C(C)C)cccc3n12.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(Oc2[c-]c3c(nc2)c2c(C4CCCCC4)cccc2n2ccnc32)cnc2c1c1nccn1c1cccc(C3CCCCC3)c21
InChIInChI=1S/C60H62N6.C58H58N6O.C46H46N6.C40H34N6O.C40H34N6.5Pt/c1-33(2)39-19-13-20-40(34(3)4)51(39)57-47(63-59-45-25-17-31-61-55(45)53-43(37(9)10)23-15-27-49(53)65(57)59)29-30-48-58(52-41(35(5)6)21-14-22-42(52)36(7)8)66-50-28-16-24-44(38(11)12)54(50)56-46(60(66)64-48)26-18-32-62-56;1-31(2)39-17-13-18-40(32(3)4)51(39)49-29-61-57-45-25-37(27-59-55(45)53-43(35(9)10)21-15-23-47(53)63(49)57)65-38-26-46-56(60-28-38)54-44(36(11)12)22-16-24-48(54)64-50(30-62-58(46)64)52-41(33(5)6)19-14-20-42(52)34(7)8;1-45(2,37-27-51-35-23-11-19-31(29-15-7-5-8-16-29)39(35)41-33(43(51)49-37)21-13-25-47-41)46(3,4)38-28-52-36-24-12-20-32(30-17-9-6-10-18-30)40(36)42-34(44(52)50-38)22-14-26-48-42;1-3-9-25(10-4-1)29-13-7-15-33-35(29)37-31(39-41-17-19-45(33)39)21-27(23-43-37)47-28-22-32-38(44-24-28)36-30(26-11-5-2-6-12-26)14-8-16-34(36)46-20-18-42-40(32)46;1-21(2)25-13-9-23-11-17-31-29(43-39-27-7-5-19-41-35(27)33(25)37(23)45(31)39)15-16-30-32-18-12-24-10-14-26(22(3)4)34-36-28(8-6-20-42-36)40(44-30)46(32)38(24)34;;;;;/h13-24,27-28,31-38H,29-30H2,1-12H3;13-24,27-36H,1-12H3;11-14,19-20,23-30H,5-10,15-18H2,1-4H3;7-8,13-20,23-26H,1-6,9-12H2;5-6,9-10,13-14,19-22H,11-12,15-18H2,1-4H3;;;;;/q5*-2;5*+2
InChIKeyBPCIFDQUOHRMEM-UHFFFAOYSA-N
XLogP61.11
TPSA320.36 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds35
Heavy Atoms281
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004594.15
LogP ≤ 561.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

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Frequently Asked Questions

What is the IUPAC name of CID 159106244?
The IUPAC name of CID 159106244 (CID 159106244) is not available.
What is the SMILES notation for CID 159106244?
The canonical SMILES for CID 159106244 is CC(C)(c1cn2c3cccc(C4CCCCC4)c3c3ncc[c-]c3c2n1)C(C)(C)c1cn2c3cccc(C4CCCCC4)c3c3ncc[c-]c3c2n1.CC(C)c1ccc2c3c1c1ncc[c-]c1c1nc(CCc4nc5c6[c-]ccnc6c6c(C(C)C)ccc7c6n5c4CC7)c(n13)CC2.CC(C)c1cccc(C(C)C)c1-c1c(CCc2nc3c4[c-]ccnc4c4c(C(C)C)cccc4n3c2-c2c(C(C)C)cccc2C(C)C)nc2c3[c-]ccnc3c3c(C(C)C)cccc3n12.CC(C)c1cccc(C(C)C)c1-c1cnc2c3[c-]c(Oc4[c-]c5c(nc4)c4c(C(C)C)cccc4n4c(-c6c(C(C)C)cccc6C(C)C)cnc54)cnc3c3c(C(C)C)cccc3n12.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(Oc2[c-]c3c(nc2)c2c(C4CCCCC4)cccc2n2ccnc32)cnc2c1c1nccn1c1cccc(C3CCCCC3)c21.
What is the InChIKey of CID 159106244?
The InChIKey is BPCIFDQUOHRMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H62N6.C58H58N6O.C46H46N6.C40H34N6O.C40H34N6.5Pt/c1-33(2)39-19-13-20-40(34(3)4)51(39)57-47(63-59-45-25-17-31-61-55(45)53-43(37(9)10)23-15-27-49(53)65(57)59)29-30-48-58(52-41(35(5)6)21-14-22-42(52)36(7)8)66-50-28-16-24-44(38(11)12)54(50)56-46(60(66)64-48)26-18-32-62-56;1-31(2)39-17-13-18-40(32(3)4)51(39)49-29-61-57-45-25-37(27-59-55(45)53-43(35(9)10)21-15-23-47(53)63(49)57)65-38-26-46-56(60-28-38)54-44(36(11)12)22-16-24-48(54)64-50(30-62-58(46)64)52-41(33(5)6)19-14-20-42(52)34(7)8;1-45(2,37-27-51-35-23-11-19-31(29-15-7-5-8-16-29)39(35)41-33(43(51)49-37)21-13-25-47-41)46(3,4)38-28-52-36-24-12-20-32(30-17-9-6-10-18-30)40(36)42-34(44(52)50-38)22-14-26-48-42;1-3-9-25(10-4-1)29-13-7-15-33-35(29)37-31(39-41-17-19-45(33)39)21-27(23-43-37)47-28-22-32-38(44-24-28)36-30(26-11-5-2-6-12-26)14-8-16-34(36)46-20-18-42-40(32)46;1-21(2)25-13-9-23-11-17-31-29(43-39-27-7-5-19-41-35(27)33(25)37(23)45(31)39)15-16-30-32-18-12-24-10-14-26(22(3)4)34-36-28(8-6-20-42-36)40(44-30)46(32)38(24)34;;;;;/h13-24,27-28,31-38H,29-30H2,1-12H3;13-24,27-36H,1-12H3;11-14,19-20,23-30H,5-10,15-18H2,1-4H3;7-8,13-20,23-26H,1-6,9-12H2;5-6,9-10,13-14,19-22H,11-12,15-18H2,1-4H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 159106244?
CID 159106244 has a molecular weight of 4594.15 g/mol, XLogP of 61.11, 35 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159106244 is sourced from PubChem (CID 159106244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).