CID 157053770

C142H174F3N19Pt4 — CID 157053770

IUPAC—
SMILESCC(C)(C)Cc1cnn(-c2[c-]c(N(c3[c-]c(-n4cc(CC(C)(C)C)cn4)ccc3)c3ccccc3)ccc2)c1.CCC(C)c1cc(-n2[c-]cc(C(C)(C)C)n2)nc(C(C)(C)c2cc(C(C)CC)cc(-n3[c-]cc(C(C)(C)C)n3)n2)c1.CCC(C)c1cc2nc(c1)C(C)(C)c1cc(C(C)CC)cc(n1)C(C)(C)c1[c-]c(ccc1)C(C)(C)c1[c-]c(ccc1)C2(C)C.Cc1c[c-]n(-c2cc(CC(C)(C)C)cc(C(C)(C)c3cc(CC(C)(C)C)cc(-n4[c-]cc(C(F)(F)F)n4)n3)n2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C42H52N2.C35H48N6.C34H37N5.C31H37F3N6.4Pt/c1-13-27(3)29-21-35-40(7,8)33-19-15-17-31(25-33)39(5,6)32-18-16-20-34(26-32)41(9,10)36-22-30(28(4)14-2)24-38(44-36)42(11,12)37(23-29)43-35;1-13-23(3)25-19-29(36-31(21-25)40-17-15-27(38-40)33(5,6)7)35(11,12)30-20-26(24(4)14-2)22-32(37-30)41-18-16-28(39-41)34(8,9)10;1-33(2,3)20-26-22-35-37(24-26)29-14-10-16-31(18-29)39(28-12-8-7-9-13-28)32-17-11-15-30(19-32)38-25-27(23-36-38)21-34(4,5)6;1-20-10-12-39(37-20)26-16-21(18-28(2,3)4)14-24(35-26)30(8,9)25-15-22(19-29(5,6)7)17-27(36-25)40-13-11-23(38-40)31(32,33)34;;;;/h15-24,27-28H,13-14H2,1-12H3;15-16,19-24H,13-14H2,1-12H3;7-17,22-25H,20-21H2,1-6H3;10-11,14-17H,18-19H2,1-9H3;;;;/q4*-2;4*+2
InChIKeySLVSTIRFAOJFCQ-UHFFFAOYSA-N
MW2984.39 g/mol
LogP34.69
Rot. Bonds25

About CID 157053770

CID 157053770 (PubChem CID 157053770) has the molecular formula C142H174F3N19Pt4 and a molecular weight of 2984.39 g/mol.

Molecular Properties

Compound NameCID 157053770
PubChem CID157053770
Molecular FormulaC142H174F3N19Pt4
Molecular Weight2984.39 g/mol
Exact Mass2982.27
IUPAC Name—
SMILESCC(C)(C)Cc1cnn(-c2[c-]c(N(c3[c-]c(-n4cc(CC(C)(C)C)cn4)ccc3)c3ccccc3)ccc2)c1.CCC(C)c1cc(-n2[c-]cc(C(C)(C)C)n2)nc(C(C)(C)c2cc(C(C)CC)cc(-n3[c-]cc(C(C)(C)C)n3)n2)c1.CCC(C)c1cc2nc(c1)C(C)(C)c1cc(C(C)CC)cc(n1)C(C)(C)c1[c-]c(ccc1)C(C)(C)c1[c-]c(ccc1)C2(C)C.Cc1c[c-]n(-c2cc(CC(C)(C)C)cc(C(C)(C)c3cc(CC(C)(C)C)cc(-n4[c-]cc(C(F)(F)F)n4)n3)n2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C42H52N2.C35H48N6.C34H37N5.C31H37F3N6.4Pt/c1-13-27(3)29-21-35-40(7,8)33-19-15-17-31(25-33)39(5,6)32-18-16-20-34(26-32)41(9,10)36-22-30(28(4)14-2)24-38(44-36)42(11,12)37(23-29)43-35;1-13-23(3)25-19-29(36-31(21-25)40-17-15-27(38-40)33(5,6)7)35(11,12)30-20-26(24(4)14-2)22-32(37-30)41-18-16-28(39-41)34(8,9)10;1-33(2,3)20-26-22-35-37(24-26)29-14-10-16-31(18-29)39(28-12-8-7-9-13-28)32-17-11-15-30(19-32)38-25-27(23-36-38)21-34(4,5)6;1-20-10-12-39(37-20)26-16-21(18-28(2,3)4)14-24(35-26)30(8,9)25-15-22(19-29(5,6)7)17-27(36-25)40-13-11-23(38-40)31(32,33)34;;;;/h15-24,27-28H,13-14H2,1-12H3;15-16,19-24H,13-14H2,1-12H3;7-17,22-25H,20-21H2,1-6H3;10-11,14-17H,18-19H2,1-9H3;;;;/q4*-2;4*+2
InChIKeySLVSTIRFAOJFCQ-UHFFFAOYSA-N
XLogP34.69
TPSA187.50 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002984.39
LogP ≤ 534.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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 157053770?
The IUPAC name of CID 157053770 (CID 157053770) is not available.
What is the SMILES notation for CID 157053770?
The canonical SMILES for CID 157053770 is CC(C)(C)Cc1cnn(-c2[c-]c(N(c3[c-]c(-n4cc(CC(C)(C)C)cn4)ccc3)c3ccccc3)ccc2)c1.CCC(C)c1cc(-n2[c-]cc(C(C)(C)C)n2)nc(C(C)(C)c2cc(C(C)CC)cc(-n3[c-]cc(C(C)(C)C)n3)n2)c1.CCC(C)c1cc2nc(c1)C(C)(C)c1cc(C(C)CC)cc(n1)C(C)(C)c1[c-]c(ccc1)C(C)(C)c1[c-]c(ccc1)C2(C)C.Cc1c[c-]n(-c2cc(CC(C)(C)C)cc(C(C)(C)c3cc(CC(C)(C)C)cc(-n4[c-]cc(C(F)(F)F)n4)n3)n2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 157053770?
The InChIKey is SLVSTIRFAOJFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N2.C35H48N6.C34H37N5.C31H37F3N6.4Pt/c1-13-27(3)29-21-35-40(7,8)33-19-15-17-31(25-33)39(5,6)32-18-16-20-34(26-32)41(9,10)36-22-30(28(4)14-2)24-38(44-36)42(11,12)37(23-29)43-35;1-13-23(3)25-19-29(36-31(21-25)40-17-15-27(38-40)33(5,6)7)35(11,12)30-20-26(24(4)14-2)22-32(37-30)41-18-16-28(39-41)34(8,9)10;1-33(2,3)20-26-22-35-37(24-26)29-14-10-16-31(18-29)39(28-12-8-7-9-13-28)32-17-11-15-30(19-32)38-25-27(23-36-38)21-34(4,5)6;1-20-10-12-39(37-20)26-16-21(18-28(2,3)4)14-24(35-26)30(8,9)25-15-22(19-29(5,6)7)17-27(36-25)40-13-11-23(38-40)31(32,33)34;;;;/h15-24,27-28H,13-14H2,1-12H3;15-16,19-24H,13-14H2,1-12H3;7-17,22-25H,20-21H2,1-6H3;10-11,14-17H,18-19H2,1-9H3;;;;/q4*-2;4*+2.
What are the key properties of CID 157053770?
CID 157053770 has a molecular weight of 2984.39 g/mol, XLogP of 34.69, 25 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157053770 is sourced from PubChem (CID 157053770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).