CID 157257306

C174H164N18OPt4S — CID 157257306

IUPAC—
SMILESCc1cccc(C(C)C)c1-n1cc2nc1CCc1nc(cn1-c1c(CC(C)C)cccc1CC(C)C)-c1[c-]c(ccc1)Sc1[c-]c-2ccc1.Cc1cccc(C)c1-n1cc(-c2[c-]cccc2)nc1N(c1ccccc1)c1nc(-c2[c-]cccc2)cn1-c1c(C)cccc1C(C)C.Cc1cccc(C)c1-n1cc2nc1CCc1nc(cn1-c1c(C)cccc1C(C)C)-c1[c-]c(ccc1)Oc1[c-]c-2ccc1.Cc1cccc(C2CCCCC2)c1-n1cc2nc1N(c1ccccc1)c1nc(cn1-c1c(C)cccc1C1CCCC1)-c1[c-]c(ccc1)Cc1[c-]c-2ccc1.[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C50H47N5.C44H46N4S.C42H37N5.C38H34N4O.4Pt/c1-34-15-11-27-43(38-19-5-3-6-20-38)47(34)53-32-45-40-23-13-17-36(30-40)29-37-18-14-24-41(31-37)46-33-54(48-35(2)16-12-28-44(48)39-21-9-10-22-39)50(52-46)55(49(53)51-45)42-25-7-4-8-26-42;1-28(2)22-34-15-9-16-35(23-29(3)4)44(34)48-27-40-33-14-11-18-37(25-33)49-36-17-10-13-32(24-36)39-26-47(41(45-39)20-21-42(48)46-40)43-31(7)12-8-19-38(43)30(5)6;1-29(2)36-26-16-19-32(5)40(36)46-28-38(34-22-11-7-12-23-34)44-42(46)47(35-24-13-8-14-25-35)41-43-37(33-20-9-6-10-21-33)27-45(41)39-30(3)17-15-18-31(39)4;1-24(2)32-17-7-12-27(5)38(32)42-23-34-29-14-9-16-31(21-29)43-30-15-8-13-28(20-30)33-22-41(35(39-33)18-19-36(42)40-34)37-25(3)10-6-11-26(37)4;;;;/h4,7-8,11-18,23-28,32-33,38-39H,3,5-6,9-10,19-22,29H2,1-2H3;8-19,26-30H,20-23H2,1-7H3;6-20,22,24-29H,1-5H3;6-17,22-24H,18-19H2,1-5H3;;;;/q4*-2;4*+2
InChIKeyBPBSHPHLLHVBMZ-UHFFFAOYSA-N
MW3335.73 g/mol
LogP43.19
Rot. Bonds23

About CID 157257306

CID 157257306 (PubChem CID 157257306) has the molecular formula C174H164N18OPt4S and a molecular weight of 3335.73 g/mol.

Molecular Properties

Compound NameCID 157257306
PubChem CID157257306
Molecular FormulaC174H164N18OPt4S
Molecular Weight3335.73 g/mol
Exact Mass3333.16
IUPAC Name—
SMILESCc1cccc(C(C)C)c1-n1cc2nc1CCc1nc(cn1-c1c(CC(C)C)cccc1CC(C)C)-c1[c-]c(ccc1)Sc1[c-]c-2ccc1.Cc1cccc(C)c1-n1cc(-c2[c-]cccc2)nc1N(c1ccccc1)c1nc(-c2[c-]cccc2)cn1-c1c(C)cccc1C(C)C.Cc1cccc(C)c1-n1cc2nc1CCc1nc(cn1-c1c(C)cccc1C(C)C)-c1[c-]c(ccc1)Oc1[c-]c-2ccc1.Cc1cccc(C2CCCCC2)c1-n1cc2nc1N(c1ccccc1)c1nc(cn1-c1c(C)cccc1C1CCCC1)-c1[c-]c(ccc1)Cc1[c-]c-2ccc1.[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C50H47N5.C44H46N4S.C42H37N5.C38H34N4O.4Pt/c1-34-15-11-27-43(38-19-5-3-6-20-38)47(34)53-32-45-40-23-13-17-36(30-40)29-37-18-14-24-41(31-37)46-33-54(48-35(2)16-12-28-44(48)39-21-9-10-22-39)50(52-46)55(49(53)51-45)42-25-7-4-8-26-42;1-28(2)22-34-15-9-16-35(23-29(3)4)44(34)48-27-40-33-14-11-18-37(25-33)49-36-17-10-13-32(24-36)39-26-47(41(45-39)20-21-42(48)46-40)43-31(7)12-8-19-38(43)30(5)6;1-29(2)36-26-16-19-32(5)40(36)46-28-38(34-22-11-7-12-23-34)44-42(46)47(35-24-13-8-14-25-35)41-43-37(33-20-9-6-10-21-33)27-45(41)39-30(3)17-15-18-31(39)4;1-24(2)32-17-7-12-27(5)38(32)42-23-34-29-14-9-16-31(21-29)43-30-15-8-13-28(20-30)33-22-41(35(39-33)18-19-36(42)40-34)37-25(3)10-6-11-26(37)4;;;;/h4,7-8,11-18,23-28,32-33,38-39H,3,5-6,9-10,19-22,29H2,1-2H3;8-19,26-30H,20-23H2,1-7H3;6-20,22,24-29H,1-5H3;6-17,22-24H,18-19H2,1-5H3;;;;/q4*-2;4*+2
InChIKeyBPBSHPHLLHVBMZ-UHFFFAOYSA-N
XLogP43.19
TPSA158.27 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003335.73
LogP ≤ 543.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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 157257306?
The IUPAC name of CID 157257306 (CID 157257306) is not available.
What is the SMILES notation for CID 157257306?
The canonical SMILES for CID 157257306 is Cc1cccc(C(C)C)c1-n1cc2nc1CCc1nc(cn1-c1c(CC(C)C)cccc1CC(C)C)-c1[c-]c(ccc1)Sc1[c-]c-2ccc1.Cc1cccc(C)c1-n1cc(-c2[c-]cccc2)nc1N(c1ccccc1)c1nc(-c2[c-]cccc2)cn1-c1c(C)cccc1C(C)C.Cc1cccc(C)c1-n1cc2nc1CCc1nc(cn1-c1c(C)cccc1C(C)C)-c1[c-]c(ccc1)Oc1[c-]c-2ccc1.Cc1cccc(C2CCCCC2)c1-n1cc2nc1N(c1ccccc1)c1nc(cn1-c1c(C)cccc1C1CCCC1)-c1[c-]c(ccc1)Cc1[c-]c-2ccc1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 157257306?
The InChIKey is BPBSHPHLLHVBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47N5.C44H46N4S.C42H37N5.C38H34N4O.4Pt/c1-34-15-11-27-43(38-19-5-3-6-20-38)47(34)53-32-45-40-23-13-17-36(30-40)29-37-18-14-24-41(31-37)46-33-54(48-35(2)16-12-28-44(48)39-21-9-10-22-39)50(52-46)55(49(53)51-45)42-25-7-4-8-26-42;1-28(2)22-34-15-9-16-35(23-29(3)4)44(34)48-27-40-33-14-11-18-37(25-33)49-36-17-10-13-32(24-36)39-26-47(41(45-39)20-21-42(48)46-40)43-31(7)12-8-19-38(43)30(5)6;1-29(2)36-26-16-19-32(5)40(36)46-28-38(34-22-11-7-12-23-34)44-42(46)47(35-24-13-8-14-25-35)41-43-37(33-20-9-6-10-21-33)27-45(41)39-30(3)17-15-18-31(39)4;1-24(2)32-17-7-12-27(5)38(32)42-23-34-29-14-9-16-31(21-29)43-30-15-8-13-28(20-30)33-22-41(35(39-33)18-19-36(42)40-34)37-25(3)10-6-11-26(37)4;;;;/h4,7-8,11-18,23-28,32-33,38-39H,3,5-6,9-10,19-22,29H2,1-2H3;8-19,26-30H,20-23H2,1-7H3;6-20,22,24-29H,1-5H3;6-17,22-24H,18-19H2,1-5H3;;;;/q4*-2;4*+2.
What are the key properties of CID 157257306?
CID 157257306 has a molecular weight of 3335.73 g/mol, XLogP of 43.19, 23 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157257306 is sourced from PubChem (CID 157257306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).