CID 157242207

C184H162N22O2Pt6S2 — CID 157242207

IUPAC—
SMILESCC1(C)C=C2N=C1C(C)(C)c1[c-]c(ccn1)-c1[c-]c(ncc1)C(C)(C)C1=NC2=CC1(C)C.CC1(C)c2[c-]c(ccc2)-c2[c-]c(ccc2)C(C)(C)c2nc(cn2-c2ccccc2)-c2cn(-c3ccccc3)c1n2.CC1(C)c2[c-]c(ccc2)-c2[c-]c(ccc2)C(C)(C)c2nc(co2)-c2coc1n2.CC1(C)c2[c-]c(ccc2)-c2[c-]c(ccc2)C(C)(C)c2nc(cs2)-c2csc1n2.CC1(C)c2[c-]c(ccn2)-c2[c-]c(ncc2)C(C)(C)c2nc(cn2-c2ccccc2)-c2cn(-c3ccccc3)c1n2.Cn1c2nc(c1-c1ccccc1)-c1nc(n(C)c1-c1ccccc1)C(C)(C)c1[c-]c(ccc1)-c1[c-]c(ccc1)C2(C)C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C38H34N4.C36H30N4.C34H28N6.C28H30N4.C24H20N2O2.C24H20N2S2.6Pt/c1-37(2)29-21-13-19-27(23-29)28-20-14-22-30(24-28)38(3,4)36-40-32(34(42(36)6)26-17-11-8-12-18-26)31-33(41(5)35(37)39-31)25-15-9-7-10-16-25;1-35(2)27-15-11-13-25(21-27)26-14-12-16-28(22-26)36(3,4)34-38-32(24-40(34)30-19-9-6-10-20-30)31-23-39(33(35)37-31)29-17-7-5-8-18-29;1-33(2)29-19-23(15-17-35-29)24-16-18-36-30(20-24)34(3,4)32-38-28(22-40(32)26-13-9-6-10-14-26)27-21-39(31(33)37-27)25-11-7-5-8-12-25;1-25(2)15-19-20-16-26(3,4)24(32-20)28(7,8)22-14-18(10-12-30-22)17-9-11-29-21(13-17)27(5,6)23(25)31-19;2*1-23(2)17-9-5-7-15(11-17)16-8-6-10-18(12-16)24(3,4)22-26-20(14-28-22)19-13-27-21(23)25-19;;;;;;/h7-22H,1-6H3;5-20,23-24H,1-4H3;5-18,21-22H,1-4H3;9-12,15-16H,1-8H3;2*5-10,13-14H,1-4H3;;;;;;/q6*-2;6*+2
InChIKeyCUQGJGIDDCHOQU-UHFFFAOYSA-N
MW3948.07 g/mol
LogP41.18
Rot. Bonds6

About CID 157242207

CID 157242207 (PubChem CID 157242207) has the molecular formula C184H162N22O2Pt6S2 and a molecular weight of 3948.07 g/mol.

Molecular Properties

Compound NameCID 157242207
PubChem CID157242207
Molecular FormulaC184H162N22O2Pt6S2
Molecular Weight3948.07 g/mol
Exact Mass3945.06
IUPAC Name—
SMILESCC1(C)C=C2N=C1C(C)(C)c1[c-]c(ccn1)-c1[c-]c(ncc1)C(C)(C)C1=NC2=CC1(C)C.CC1(C)c2[c-]c(ccc2)-c2[c-]c(ccc2)C(C)(C)c2nc(cn2-c2ccccc2)-c2cn(-c3ccccc3)c1n2.CC1(C)c2[c-]c(ccc2)-c2[c-]c(ccc2)C(C)(C)c2nc(co2)-c2coc1n2.CC1(C)c2[c-]c(ccc2)-c2[c-]c(ccc2)C(C)(C)c2nc(cs2)-c2csc1n2.CC1(C)c2[c-]c(ccn2)-c2[c-]c(ncc2)C(C)(C)c2nc(cn2-c2ccccc2)-c2cn(-c3ccccc3)c1n2.Cn1c2nc(c1-c1ccccc1)-c1nc(n(C)c1-c1ccccc1)C(C)(C)c1[c-]c(ccc1)-c1[c-]c(ccc1)C2(C)C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C38H34N4.C36H30N4.C34H28N6.C28H30N4.C24H20N2O2.C24H20N2S2.6Pt/c1-37(2)29-21-13-19-27(23-29)28-20-14-22-30(24-28)38(3,4)36-40-32(34(42(36)6)26-17-11-8-12-18-26)31-33(41(5)35(37)39-31)25-15-9-7-10-16-25;1-35(2)27-15-11-13-25(21-27)26-14-12-16-28(22-26)36(3,4)34-38-32(24-40(34)30-19-9-6-10-20-30)31-23-39(33(35)37-31)29-17-7-5-8-18-29;1-33(2)29-19-23(15-17-35-29)24-16-18-36-30(20-24)34(3,4)32-38-28(22-40(32)26-13-9-6-10-14-26)27-21-39(31(33)37-27)25-11-7-5-8-12-25;1-25(2)15-19-20-16-26(3,4)24(32-20)28(7,8)22-14-18(10-12-30-22)17-9-11-29-21(13-17)27(5,6)23(25)31-19;2*1-23(2)17-9-5-7-15(11-17)16-8-6-10-18(12-16)24(3,4)22-26-20(14-28-22)19-13-27-21(23)25-19;;;;;;/h7-22H,1-6H3;5-20,23-24H,1-4H3;5-18,21-22H,1-4H3;9-12,15-16H,1-8H3;2*5-10,13-14H,1-4H3;;;;;;/q6*-2;6*+2
InChIKeyCUQGJGIDDCHOQU-UHFFFAOYSA-N
XLogP41.18
TPSA261.04 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds6
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003948.07
LogP ≤ 541.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157242207?
The IUPAC name of CID 157242207 (CID 157242207) is not available.
What is the SMILES notation for CID 157242207?
The canonical SMILES for CID 157242207 is CC1(C)C=C2N=C1C(C)(C)c1[c-]c(ccn1)-c1[c-]c(ncc1)C(C)(C)C1=NC2=CC1(C)C.CC1(C)c2[c-]c(ccc2)-c2[c-]c(ccc2)C(C)(C)c2nc(cn2-c2ccccc2)-c2cn(-c3ccccc3)c1n2.CC1(C)c2[c-]c(ccc2)-c2[c-]c(ccc2)C(C)(C)c2nc(co2)-c2coc1n2.CC1(C)c2[c-]c(ccc2)-c2[c-]c(ccc2)C(C)(C)c2nc(cs2)-c2csc1n2.CC1(C)c2[c-]c(ccn2)-c2[c-]c(ncc2)C(C)(C)c2nc(cn2-c2ccccc2)-c2cn(-c3ccccc3)c1n2.Cn1c2nc(c1-c1ccccc1)-c1nc(n(C)c1-c1ccccc1)C(C)(C)c1[c-]c(ccc1)-c1[c-]c(ccc1)C2(C)C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 157242207?
The InChIKey is CUQGJGIDDCHOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4.C36H30N4.C34H28N6.C28H30N4.C24H20N2O2.C24H20N2S2.6Pt/c1-37(2)29-21-13-19-27(23-29)28-20-14-22-30(24-28)38(3,4)36-40-32(34(42(36)6)26-17-11-8-12-18-26)31-33(41(5)35(37)39-31)25-15-9-7-10-16-25;1-35(2)27-15-11-13-25(21-27)26-14-12-16-28(22-26)36(3,4)34-38-32(24-40(34)30-19-9-6-10-20-30)31-23-39(33(35)37-31)29-17-7-5-8-18-29;1-33(2)29-19-23(15-17-35-29)24-16-18-36-30(20-24)34(3,4)32-38-28(22-40(32)26-13-9-6-10-14-26)27-21-39(31(33)37-27)25-11-7-5-8-12-25;1-25(2)15-19-20-16-26(3,4)24(32-20)28(7,8)22-14-18(10-12-30-22)17-9-11-29-21(13-17)27(5,6)23(25)31-19;2*1-23(2)17-9-5-7-15(11-17)16-8-6-10-18(12-16)24(3,4)22-26-20(14-28-22)19-13-27-21(23)25-19;;;;;;/h7-22H,1-6H3;5-20,23-24H,1-4H3;5-18,21-22H,1-4H3;9-12,15-16H,1-8H3;2*5-10,13-14H,1-4H3;;;;;;/q6*-2;6*+2.
What are the key properties of CID 157242207?
CID 157242207 has a molecular weight of 3948.07 g/mol, XLogP of 41.18, 6 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157242207 is sourced from PubChem (CID 157242207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).