CID 163659100

C250H175N35O6Pt6 — CID 163659100

IUPAC—
SMILESCc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n4c(C)c(C)nc54)ccc2c2cccnc23)c(C)c1.Cc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)c4cccnc4n4c(C)c(C)nc54)ccc2c2cccnc23)c(C)c1.Cc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)c4ncccc4n4c(-c6c(C)cc(C)cc6C)cnc54)ccc2c2cccnc23)c(C)c1.Cc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)c4ncccc4n4c(-c6ccccc6)cnc54)ccc2c2cccnc23)c(C)c1.Cc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)c4ncccc4n4c(C)c(C)nc54)ccc2c2cccnc23)c(C)c1.Cc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)c4ncccc4n4cc(-c6ccccc6)nc54)ccc2c2cccnc23)c(C)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C46H34N6O.2C43H28N6O.C40H29N5O.2C39H28N6O.6Pt/c1-25-17-27(3)41(28(4)18-25)38-24-51-44-35(9-7-16-48-44)33-13-11-31(21-36(33)46(51)50-38)53-32-12-14-34-37(22-32)45-49-23-40(42-29(5)19-26(2)20-30(42)6)52(45)39-10-8-15-47-43(34)39;1-25-19-26(2)39(27(3)20-25)36-24-48-41-33(11-7-18-45-41)31-15-13-29(21-34(31)43(48)47-36)50-30-14-16-32-35(22-30)42-46-23-38(28-9-5-4-6-10-28)49(42)37-12-8-17-44-40(32)37;1-25-19-26(2)39(27(3)20-25)37-24-49-41-33(11-7-18-45-41)31-15-13-29(21-34(31)43(49)47-37)50-30-14-16-32-35(22-30)42-46-36(28-9-5-4-6-10-28)23-48(42)38-12-8-17-44-40(32)38;1-22-17-23(2)37(24(3)18-22)35-21-44-38-32(10-8-16-41-38)30-15-13-27(19-33(30)39(44)43-35)46-28-12-14-29-31-9-6-7-11-36(31)45-26(5)25(4)42-40(45)34(29)20-28;1-21-16-22(2)35(23(3)17-21)33-20-44-37-30(8-6-15-41-37)28-12-10-26(18-31(28)38(44)43-33)46-27-11-13-29-32(19-27)39-42-24(4)25(5)45(39)34-9-7-14-40-36(29)34;1-21-16-22(2)35(23(3)17-21)34-20-44-36-30(8-6-14-40-36)28-12-10-26(18-32(28)38(44)43-34)46-27-11-13-29-31-9-7-15-41-37(31)45-25(5)24(4)42-39(45)33(29)19-27;;;;;;/h7-20,23-24H,1-6H3;2*4-20,23-24H,1-3H3;6-18,21H,1-5H3;2*6-17,20H,1-5H3;;;;;;/q6*-2;6*+2
InChIKeyVDUBDEHFHDFKHO-UHFFFAOYSA-N
MW4935.86 g/mol
LogP58.59
Rot. Bonds21

About CID 163659100

CID 163659100 (PubChem CID 163659100) has the molecular formula C250H175N35O6Pt6 and a molecular weight of 4935.86 g/mol.

Molecular Properties

Compound NameCID 163659100
PubChem CID163659100
Molecular FormulaC250H175N35O6Pt6
Molecular Weight4935.86 g/mol
Exact Mass4932.24
IUPAC Name—
SMILESCc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n4c(C)c(C)nc54)ccc2c2cccnc23)c(C)c1.Cc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)c4cccnc4n4c(C)c(C)nc54)ccc2c2cccnc23)c(C)c1.Cc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)c4ncccc4n4c(-c6c(C)cc(C)cc6C)cnc54)ccc2c2cccnc23)c(C)c1.Cc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)c4ncccc4n4c(-c6ccccc6)cnc54)ccc2c2cccnc23)c(C)c1.Cc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)c4ncccc4n4c(C)c(C)nc54)ccc2c2cccnc23)c(C)c1.Cc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)c4ncccc4n4cc(-c6ccccc6)nc54)ccc2c2cccnc23)c(C)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C46H34N6O.2C43H28N6O.C40H29N5O.2C39H28N6O.6Pt/c1-25-17-27(3)41(28(4)18-25)38-24-51-44-35(9-7-16-48-44)33-13-11-31(21-36(33)46(51)50-38)53-32-12-14-34-37(22-32)45-49-23-40(42-29(5)19-26(2)20-30(42)6)52(45)39-10-8-15-47-43(34)39;1-25-19-26(2)39(27(3)20-25)36-24-48-41-33(11-7-18-45-41)31-15-13-29(21-34(31)43(48)47-36)50-30-14-16-32-35(22-30)42-46-23-38(28-9-5-4-6-10-28)49(42)37-12-8-17-44-40(32)37;1-25-19-26(2)39(27(3)20-25)37-24-49-41-33(11-7-18-45-41)31-15-13-29(21-34(31)43(49)47-37)50-30-14-16-32-35(22-30)42-46-36(28-9-5-4-6-10-28)23-48(42)38-12-8-17-44-40(32)38;1-22-17-23(2)37(24(3)18-22)35-21-44-38-32(10-8-16-41-38)30-15-13-27(19-33(30)39(44)43-35)46-28-12-14-29-31-9-6-7-11-36(31)45-26(5)25(4)42-40(45)34(29)20-28;1-21-16-22(2)35(23(3)17-21)33-20-44-37-30(8-6-15-41-37)28-12-10-26(18-31(28)38(44)43-33)46-27-11-13-29-32(19-27)39-42-24(4)25(5)45(39)34-9-7-14-40-36(29)34;1-21-16-22(2)35(23(3)17-21)34-20-44-36-30(8-6-14-40-36)28-12-10-26(18-32(28)38(44)43-34)46-27-11-13-29-31-9-7-15-41-37(31)45-25(5)24(4)42-39(45)33(29)19-27;;;;;;/h7-20,23-24H,1-6H3;2*4-20,23-24H,1-3H3;6-18,21H,1-5H3;2*6-17,20H,1-5H3;;;;;;/q6*-2;6*+2
InChIKeyVDUBDEHFHDFKHO-UHFFFAOYSA-N
XLogP58.59
TPSA404.77 Ų
H-Bond Donors
H-Bond Acceptors41
Rotatable Bonds21
Heavy Atoms297
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004935.86
LogP ≤ 558.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1041

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Frequently Asked Questions

What is the IUPAC name of CID 163659100?
The IUPAC name of CID 163659100 (CID 163659100) is not available.
What is the SMILES notation for CID 163659100?
The canonical SMILES for CID 163659100 is Cc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n4c(C)c(C)nc54)ccc2c2cccnc23)c(C)c1.Cc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)c4cccnc4n4c(C)c(C)nc54)ccc2c2cccnc23)c(C)c1.Cc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)c4ncccc4n4c(-c6c(C)cc(C)cc6C)cnc54)ccc2c2cccnc23)c(C)c1.Cc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)c4ncccc4n4c(-c6ccccc6)cnc54)ccc2c2cccnc23)c(C)c1.Cc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)c4ncccc4n4c(C)c(C)nc54)ccc2c2cccnc23)c(C)c1.Cc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)c4ncccc4n4cc(-c6ccccc6)nc54)ccc2c2cccnc23)c(C)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 163659100?
The InChIKey is VDUBDEHFHDFKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N6O.2C43H28N6O.C40H29N5O.2C39H28N6O.6Pt/c1-25-17-27(3)41(28(4)18-25)38-24-51-44-35(9-7-16-48-44)33-13-11-31(21-36(33)46(51)50-38)53-32-12-14-34-37(22-32)45-49-23-40(42-29(5)19-26(2)20-30(42)6)52(45)39-10-8-15-47-43(34)39;1-25-19-26(2)39(27(3)20-25)36-24-48-41-33(11-7-18-45-41)31-15-13-29(21-34(31)43(48)47-36)50-30-14-16-32-35(22-30)42-46-23-38(28-9-5-4-6-10-28)49(42)37-12-8-17-44-40(32)37;1-25-19-26(2)39(27(3)20-25)37-24-49-41-33(11-7-18-45-41)31-15-13-29(21-34(31)43(49)47-37)50-30-14-16-32-35(22-30)42-46-36(28-9-5-4-6-10-28)23-48(42)38-12-8-17-44-40(32)38;1-22-17-23(2)37(24(3)18-22)35-21-44-38-32(10-8-16-41-38)30-15-13-27(19-33(30)39(44)43-35)46-28-12-14-29-31-9-6-7-11-36(31)45-26(5)25(4)42-40(45)34(29)20-28;1-21-16-22(2)35(23(3)17-21)33-20-44-37-30(8-6-15-41-37)28-12-10-26(18-31(28)38(44)43-33)46-27-11-13-29-32(19-27)39-42-24(4)25(5)45(39)34-9-7-14-40-36(29)34;1-21-16-22(2)35(23(3)17-21)34-20-44-36-30(8-6-14-40-36)28-12-10-26(18-32(28)38(44)43-34)46-27-11-13-29-31-9-7-15-41-37(31)45-25(5)24(4)42-39(45)33(29)19-27;;;;;;/h7-20,23-24H,1-6H3;2*4-20,23-24H,1-3H3;6-18,21H,1-5H3;2*6-17,20H,1-5H3;;;;;;/q6*-2;6*+2.
What are the key properties of CID 163659100?
CID 163659100 has a molecular weight of 4935.86 g/mol, XLogP of 58.59, 21 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163659100 is sourced from PubChem (CID 163659100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).