CID 157127872

C205H135N25O5Pd5 — CID 157127872

IUPAC—
SMILESCC(C)(C)c1cccc2c1c1ccc(Oc3[c-]c4c(cc3)c3c(C(C)(C)C)cccc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n21.CC(C)(C)c1cccc2c1c1ccc(Oc3[c-]c4c(cc3)c3cncnc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n21.CC(C)(C)c1cccc2c1c1ccc(Oc3[c-]c4c(cc3)c3nccnc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n21.Cc1cc2c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n4c6ccccc6nc54)[c-]c3c3nc4ccccc4n3c2cc1C.Cc1cc2c3ccc(Oc4[c-]c5c(cc4)c4cccnc4n4c6ccccc6nc54)[c-]c3c3nc4ccccc4n3c2cc1C.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2]
InChIInChI=1S/C46H36N4O.2C40H26N6O.C40H24N4O.C39H23N5O.5Pd/c1-45(2,3)33-13-11-19-39-41(33)29-23-21-27(25-31(29)43-47-35-15-7-9-17-37(35)49(39)43)51-28-22-24-30-32(26-28)44-48-36-16-8-10-18-38(36)50(44)40-20-12-14-34(42(30)40)46(4,5)6;1-40(2,3)30-9-8-14-35-36(30)26-18-16-24(20-28(26)38-43-31-10-4-6-12-33(31)45(35)38)47-23-15-17-25-27(19-23)39-44-32-11-5-7-13-34(32)46(39)37-29(25)21-41-22-42-37;1-40(2,3)29-9-8-14-34-35(29)25-17-15-23(21-27(25)37-43-30-10-4-6-12-32(30)45(34)37)47-24-16-18-26-28(22-24)38-44-31-11-5-7-13-33(31)46(38)39-36(26)41-19-20-42-39;1-23-19-30-28-18-16-26(22-32(28)40-42-34-11-5-8-14-37(34)44(40)38(30)20-24(23)2)45-25-15-17-27-29-9-3-6-12-35(29)43-36-13-7-4-10-33(36)41-39(43)31(27)21-25;1-22-18-29-27-16-14-25(21-31(27)38-41-32-9-3-5-11-34(32)43(38)36(29)19-23(22)2)45-24-13-15-26-28-8-7-17-40-37(28)44-35-12-6-4-10-33(35)42-39(44)30(26)20-24;;;;;/h7-24H,1-6H3;4-18,21-22H,1-3H3;4-20H,1-3H3;3-20H,1-2H3;3-19H,1-2H3;;;;;/q5*-2;5*+2
InChIKeyHRZQFRSGRUDJQA-UHFFFAOYSA-N
MW3560.60 g/mol
LogP49.86
Rot. Bonds10

About CID 157127872

CID 157127872 (PubChem CID 157127872) has the molecular formula C205H135N25O5Pd5 and a molecular weight of 3560.60 g/mol.

Molecular Properties

Compound NameCID 157127872
PubChem CID157127872
Molecular FormulaC205H135N25O5Pd5
Molecular Weight3560.60 g/mol
Exact Mass3555.63
IUPAC Name—
SMILESCC(C)(C)c1cccc2c1c1ccc(Oc3[c-]c4c(cc3)c3c(C(C)(C)C)cccc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n21.CC(C)(C)c1cccc2c1c1ccc(Oc3[c-]c4c(cc3)c3cncnc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n21.CC(C)(C)c1cccc2c1c1ccc(Oc3[c-]c4c(cc3)c3nccnc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n21.Cc1cc2c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n4c6ccccc6nc54)[c-]c3c3nc4ccccc4n3c2cc1C.Cc1cc2c3ccc(Oc4[c-]c5c(cc4)c4cccnc4n4c6ccccc6nc54)[c-]c3c3nc4ccccc4n3c2cc1C.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2]
InChIInChI=1S/C46H36N4O.2C40H26N6O.C40H24N4O.C39H23N5O.5Pd/c1-45(2,3)33-13-11-19-39-41(33)29-23-21-27(25-31(29)43-47-35-15-7-9-17-37(35)49(39)43)51-28-22-24-30-32(26-28)44-48-36-16-8-10-18-38(36)50(44)40-20-12-14-34(42(30)40)46(4,5)6;1-40(2,3)30-9-8-14-35-36(30)26-18-16-24(20-28(26)38-43-31-10-4-6-12-33(31)45(35)38)47-23-15-17-25-27(19-23)39-44-32-11-5-7-13-34(32)46(39)37-29(25)21-41-22-42-37;1-40(2,3)29-9-8-14-34-35(29)25-17-15-23(21-27(25)37-43-30-10-4-6-12-32(30)45(34)37)47-24-16-18-26-28(22-24)38-44-31-11-5-7-13-33(31)46(38)39-36(26)41-19-20-42-39;1-23-19-30-28-18-16-26(22-32(28)40-42-34-11-5-8-14-37(34)44(40)38(30)20-24(23)2)45-25-15-17-27-29-9-3-6-12-35(29)43-36-13-7-4-10-33(36)41-39(43)31(27)21-25;1-22-18-29-27-16-14-25(21-31(27)38-41-32-9-3-5-11-34(32)43(38)36(29)19-23(22)2)45-24-13-15-26-28-8-7-17-40-37(28)44-35-12-6-4-10-33(35)42-39(44)30(26)20-24;;;;;/h7-24H,1-6H3;4-18,21-22H,1-3H3;4-20H,1-3H3;3-20H,1-2H3;3-19H,1-2H3;;;;;/q5*-2;5*+2
InChIKeyHRZQFRSGRUDJQA-UHFFFAOYSA-N
XLogP49.86
TPSA283.60 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds10
Heavy Atoms240
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003560.60
LogP ≤ 549.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157127872?
The IUPAC name of CID 157127872 (CID 157127872) is not available.
What is the SMILES notation for CID 157127872?
The canonical SMILES for CID 157127872 is CC(C)(C)c1cccc2c1c1ccc(Oc3[c-]c4c(cc3)c3c(C(C)(C)C)cccc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n21.CC(C)(C)c1cccc2c1c1ccc(Oc3[c-]c4c(cc3)c3cncnc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n21.CC(C)(C)c1cccc2c1c1ccc(Oc3[c-]c4c(cc3)c3nccnc3n3c5ccccc5nc43)[c-]c1c1nc3ccccc3n21.Cc1cc2c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n4c6ccccc6nc54)[c-]c3c3nc4ccccc4n3c2cc1C.Cc1cc2c3ccc(Oc4[c-]c5c(cc4)c4cccnc4n4c6ccccc6nc54)[c-]c3c3nc4ccccc4n3c2cc1C.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].
What is the InChIKey of CID 157127872?
The InChIKey is HRZQFRSGRUDJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N4O.2C40H26N6O.C40H24N4O.C39H23N5O.5Pd/c1-45(2,3)33-13-11-19-39-41(33)29-23-21-27(25-31(29)43-47-35-15-7-9-17-37(35)49(39)43)51-28-22-24-30-32(26-28)44-48-36-16-8-10-18-38(36)50(44)40-20-12-14-34(42(30)40)46(4,5)6;1-40(2,3)30-9-8-14-35-36(30)26-18-16-24(20-28(26)38-43-31-10-4-6-12-33(31)45(35)38)47-23-15-17-25-27(19-23)39-44-32-11-5-7-13-34(32)46(39)37-29(25)21-41-22-42-37;1-40(2,3)29-9-8-14-34-35(29)25-17-15-23(21-27(25)37-43-30-10-4-6-12-32(30)45(34)37)47-24-16-18-26-28(22-24)38-44-31-11-5-7-13-33(31)46(38)39-36(26)41-19-20-42-39;1-23-19-30-28-18-16-26(22-32(28)40-42-34-11-5-8-14-37(34)44(40)38(30)20-24(23)2)45-25-15-17-27-29-9-3-6-12-35(29)43-36-13-7-4-10-33(36)41-39(43)31(27)21-25;1-22-18-29-27-16-14-25(21-31(27)38-41-32-9-3-5-11-34(32)43(38)36(29)19-23(22)2)45-24-13-15-26-28-8-7-17-40-37(28)44-35-12-6-4-10-33(35)42-39(44)30(26)20-24;;;;;/h7-24H,1-6H3;4-18,21-22H,1-3H3;4-20H,1-3H3;3-20H,1-2H3;3-19H,1-2H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 157127872?
CID 157127872 has a molecular weight of 3560.60 g/mol, XLogP of 49.86, 10 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157127872 is sourced from PubChem (CID 157127872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).