CID 158172330

C180H177F3N30Pt5 — CID 158172330

IUPAC—
SMILESCC(C)(C)c1cc2nc(c1)C(C)(C)c1cc(C(C)(C)C)cc(n1)-n1[c-]c(c3nccnc31)C(C)(C)C(C)(C)c1[c-]n-2c2nccnc12.CC1(C)c2cccc(n2)-n2[c-]c(c3ccccc32)C(C)(C)C(C)(C)c2[c-]n(c3ccccc23)-c2cccc1n2.CC1(C)c2cccc(n2)-n2[c-]c(c3cccnc32)C(C)(C)C(C)(C)c2[c-]n(c3ncccc23)-c2cccc1n2.Cc1cc2nc(c1)C(C)(C)c1cc(N(C)C)cc(n1)-n1[c-]c(c3ncccc31)C(C)(C)C(C)(C)c1[c-]n-2c2cccnc12.Cc1cc2nc(c1)C(C)(C)c1cc(N(C)C)cc(n1)-n1[c-]c3c(cccc3c1C(F)(F)F)C(C)(C)c1cccc3c(C)n-2[c-]c13.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C39H44N8.C37H34F3N5.C36H37N7.C35H32N4.C33H30N6.5Pt/c1-35(2,3)23-17-27-37(7,8)28-18-24(36(4,5)6)20-30(45-28)47-22-26(32-34(47)43-16-14-41-32)39(11,12)38(9,10)25-21-46(29(19-23)44-27)33-31(25)40-13-15-42-33;1-21-15-30-36(5,6)31-17-23(43(7)8)18-33(42-31)45-20-27-25(34(45)37(38,39)40)12-10-14-29(27)35(3,4)28-13-9-11-24-22(2)44(19-26(24)28)32(16-21)41-30;1-22-16-28-34(2,3)29-18-23(41(8)9)19-31(40-29)43-21-25(33-27(43)13-11-15-38-33)36(6,7)35(4,5)24-20-42(30(17-22)39-28)26-12-10-14-37-32(24)26;1-33(2)29-17-11-19-31(36-29)38-21-25(23-13-7-9-15-27(23)38)34(3,4)35(5,6)26-22-39(28-16-10-8-14-24(26)28)32-20-12-18-30(33)37-32;1-31(2)25-13-7-15-27(36-25)38-19-23(21-11-9-17-34-29(21)38)32(3,4)33(5,6)24-20-39(28-16-8-14-26(31)37-28)30-22(24)12-10-18-35-30;;;;;/h13-20H,1-12H3;9-18H,1-8H3;10-19H,1-9H3;7-20H,1-6H3;7-18H,1-6H3;;;;;/q5*-2;5*+2
InChIKeyPPGSWGYAECXRGT-UHFFFAOYSA-N
MW3792.99 g/mol
LogP38.19
Rot. Bonds2

About CID 158172330

CID 158172330 (PubChem CID 158172330) has the molecular formula C180H177F3N30Pt5 and a molecular weight of 3792.99 g/mol.

Molecular Properties

Compound NameCID 158172330
PubChem CID158172330
Molecular FormulaC180H177F3N30Pt5
Molecular Weight3792.99 g/mol
Exact Mass3790.30
IUPAC Name—
SMILESCC(C)(C)c1cc2nc(c1)C(C)(C)c1cc(C(C)(C)C)cc(n1)-n1[c-]c(c3nccnc31)C(C)(C)C(C)(C)c1[c-]n-2c2nccnc12.CC1(C)c2cccc(n2)-n2[c-]c(c3ccccc32)C(C)(C)C(C)(C)c2[c-]n(c3ccccc23)-c2cccc1n2.CC1(C)c2cccc(n2)-n2[c-]c(c3cccnc32)C(C)(C)C(C)(C)c2[c-]n(c3ncccc23)-c2cccc1n2.Cc1cc2nc(c1)C(C)(C)c1cc(N(C)C)cc(n1)-n1[c-]c(c3ncccc31)C(C)(C)C(C)(C)c1[c-]n-2c2cccnc12.Cc1cc2nc(c1)C(C)(C)c1cc(N(C)C)cc(n1)-n1[c-]c3c(cccc3c1C(F)(F)F)C(C)(C)c1cccc3c(C)n-2[c-]c13.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C39H44N8.C37H34F3N5.C36H37N7.C35H32N4.C33H30N6.5Pt/c1-35(2,3)23-17-27-37(7,8)28-18-24(36(4,5)6)20-30(45-28)47-22-26(32-34(47)43-16-14-41-32)39(11,12)38(9,10)25-21-46(29(19-23)44-27)33-31(25)40-13-15-42-33;1-21-15-30-36(5,6)31-17-23(43(7)8)18-33(42-31)45-20-27-25(34(45)37(38,39)40)12-10-14-29(27)35(3,4)28-13-9-11-24-22(2)44(19-26(24)28)32(16-21)41-30;1-22-16-28-34(2,3)29-18-23(41(8)9)19-31(40-29)43-21-25(33-27(43)13-11-15-38-33)36(6,7)35(4,5)24-20-42(30(17-22)39-28)26-12-10-14-37-32(24)26;1-33(2)29-17-11-19-31(36-29)38-21-25(23-13-7-9-15-27(23)38)34(3,4)35(5,6)26-22-39(28-16-10-8-14-24(26)28)32-20-12-18-30(33)37-32;1-31(2)25-13-7-15-27(36-25)38-19-23(21-11-9-17-34-29(21)38)32(3,4)33(5,6)24-20-39(28-16-8-14-26(31)37-28)30-22(24)12-10-18-35-30;;;;;/h13-20H,1-12H3;9-18H,1-8H3;10-19H,1-9H3;7-20H,1-6H3;7-18H,1-6H3;;;;;/q5*-2;5*+2
InChIKeyPPGSWGYAECXRGT-UHFFFAOYSA-N
XLogP38.19
TPSA287.80 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds2
Heavy Atoms218
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003792.99
LogP ≤ 538.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

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 158172330?
The IUPAC name of CID 158172330 (CID 158172330) is not available.
What is the SMILES notation for CID 158172330?
The canonical SMILES for CID 158172330 is CC(C)(C)c1cc2nc(c1)C(C)(C)c1cc(C(C)(C)C)cc(n1)-n1[c-]c(c3nccnc31)C(C)(C)C(C)(C)c1[c-]n-2c2nccnc12.CC1(C)c2cccc(n2)-n2[c-]c(c3ccccc32)C(C)(C)C(C)(C)c2[c-]n(c3ccccc23)-c2cccc1n2.CC1(C)c2cccc(n2)-n2[c-]c(c3cccnc32)C(C)(C)C(C)(C)c2[c-]n(c3ncccc23)-c2cccc1n2.Cc1cc2nc(c1)C(C)(C)c1cc(N(C)C)cc(n1)-n1[c-]c(c3ncccc31)C(C)(C)C(C)(C)c1[c-]n-2c2cccnc12.Cc1cc2nc(c1)C(C)(C)c1cc(N(C)C)cc(n1)-n1[c-]c3c(cccc3c1C(F)(F)F)C(C)(C)c1cccc3c(C)n-2[c-]c13.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 158172330?
The InChIKey is PPGSWGYAECXRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N8.C37H34F3N5.C36H37N7.C35H32N4.C33H30N6.5Pt/c1-35(2,3)23-17-27-37(7,8)28-18-24(36(4,5)6)20-30(45-28)47-22-26(32-34(47)43-16-14-41-32)39(11,12)38(9,10)25-21-46(29(19-23)44-27)33-31(25)40-13-15-42-33;1-21-15-30-36(5,6)31-17-23(43(7)8)18-33(42-31)45-20-27-25(34(45)37(38,39)40)12-10-14-29(27)35(3,4)28-13-9-11-24-22(2)44(19-26(24)28)32(16-21)41-30;1-22-16-28-34(2,3)29-18-23(41(8)9)19-31(40-29)43-21-25(33-27(43)13-11-15-38-33)36(6,7)35(4,5)24-20-42(30(17-22)39-28)26-12-10-14-37-32(24)26;1-33(2)29-17-11-19-31(36-29)38-21-25(23-13-7-9-15-27(23)38)34(3,4)35(5,6)26-22-39(28-16-10-8-14-24(26)28)32-20-12-18-30(33)37-32;1-31(2)25-13-7-15-27(36-25)38-19-23(21-11-9-17-34-29(21)38)32(3,4)33(5,6)24-20-39(28-16-8-14-26(31)37-28)30-22(24)12-10-18-35-30;;;;;/h13-20H,1-12H3;9-18H,1-8H3;10-19H,1-9H3;7-20H,1-6H3;7-18H,1-6H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 158172330?
CID 158172330 has a molecular weight of 3792.99 g/mol, XLogP of 38.19, 2 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158172330 is sourced from PubChem (CID 158172330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).