CID 162146136

C197H139N23O6Pd6 — CID 162146136

IUPAC—

SMILESCC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c4c(cc3)c3cccnc3n3c5ccccc5nc43)ccc2)c1.CC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c4c(cc3)c3ncccc3n3c5ccccc5nc43)ccc2)c1.CC(C)n1c(-c2[c-]c(Oc3[c-]c(-c4cc(C(C)(C)C)ccn4)ccc3)ccc2)nc2ccccc21.CC(C)n1c(-c2[c-]c(Oc3[c-]c4c(cc3)c3ncccc3n3c5ccccc5nc43)ccc2)nc2ccccc21.Cc1ccnc(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n3c5ccccc5nc43)ccc2)c1.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[c-]1c(Oc2[c-]c3c(cc2)c2cccnc2n2c4ccccc4nc32)cccc1-c1cc(-c2ccccc2)ccn1

InChIInChI=1S/C35H20N4O.C34H23N5O.2C33H24N4O.C31H19N3O.C31H29N3O.6Pd/c1-2-8-23(9-3-1)24-17-19-36-32(21-24)25-10-6-11-26(20-25)40-27-15-16-28-29-12-7-18-37-34(29)39-33-14-5-4-13-31(33)38-35(39)30(28)22-27;1-21(2)38-29-13-5-3-11-27(29)36-33(38)22-9-7-10-23(19-22)40-24-16-17-25-26(20-24)34-37-28-12-4-6-14-30(28)39(34)31-15-8-18-35-32(25)31;1-33(2,3)22-15-17-34-29(19-22)21-8-6-9-23(18-21)38-24-13-14-25-26-10-7-16-35-31(26)37-30-12-5-4-11-28(30)36-32(37)27(25)20-24;1-33(2,3)22-15-17-34-28(19-22)21-8-6-9-23(18-21)38-24-13-14-25-26(20-24)32-36-27-10-4-5-11-29(27)37(32)30-12-7-16-35-31(25)30;1-20-15-16-32-28(17-20)21-7-6-8-22(18-21)35-23-13-14-24-25-9-2-4-11-29(25)34-30-12-5-3-10-27(30)33-31(34)26(24)19-23;1-21(2)34-29-15-7-6-14-27(29)33-30(34)23-11-9-13-26(19-23)35-25-12-8-10-22(18-25)28-20-24(16-17-32-28)31(3,4)5;;;;;;/h1-19,21H;3-18,21H,1-2H3;2*4-17,19H,1-3H3;2-17H,1H3;6-17,20-21H,1-5H3;;;;;;/q6*-2;6*+2

InChIKeyNLYVSMIQTHGEPB-UHFFFAOYSA-N

MW3562.95 g/mol

LogP47.95

Rot. Bonds22

About CID 162146136

CID 162146136 (PubChem CID 162146136) has the molecular formula C197H139N23O6Pd6 and a molecular weight of 3562.95 g/mol.

Molecular Properties

Compound Name	CID 162146136
PubChem CID	162146136
Molecular Formula	C197H139N23O6Pd6
Molecular Weight	3562.95 g/mol
Exact Mass	3557.55
IUPAC Name	—
SMILES	CC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c4c(cc3)c3cccnc3n3c5ccccc5nc43)ccc2)c1.CC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c4c(cc3)c3ncccc3n3c5ccccc5nc43)ccc2)c1.CC(C)n1c(-c2[c-]c(Oc3[c-]c(-c4cc(C(C)(C)C)ccn4)ccc3)ccc2)nc2ccccc21.CC(C)n1c(-c2[c-]c(Oc3[c-]c4c(cc3)c3ncccc3n3c5ccccc5nc43)ccc2)nc2ccccc21.Cc1ccnc(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n3c5ccccc5nc43)ccc2)c1.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[c-]1c(Oc2[c-]c3c(cc2)c2cccnc2n2c4ccccc4nc32)cccc1-c1cc(-c2ccccc2)ccn1
InChI	InChI=1S/C35H20N4O.C34H23N5O.2C33H24N4O.C31H19N3O.C31H29N3O.6Pd/c1-2-8-23(9-3-1)24-17-19-36-32(21-24)25-10-6-11-26(20-25)40-27-15-16-28-29-12-7-18-37-34(29)39-33-14-5-4-13-31(33)38-35(39)30(28)22-27;1-21(2)38-29-13-5-3-11-27(29)36-33(38)22-9-7-10-23(19-22)40-24-16-17-25-26(20-24)34-37-28-12-4-6-14-30(28)39(34)31-15-8-18-35-32(25)31;1-33(2,3)22-15-17-34-29(19-22)21-8-6-9-23(18-21)38-24-13-14-25-26-10-7-16-35-31(26)37-30-12-5-4-11-28(30)36-32(37)27(25)20-24;1-33(2,3)22-15-17-34-28(19-22)21-8-6-9-23(18-21)38-24-13-14-25-26(20-24)32-36-27-10-4-5-11-29(27)37(32)30-12-7-16-35-31(25)30;1-20-15-16-32-28(17-20)21-7-6-8-22(18-21)35-23-13-14-24-25-9-2-4-11-29(25)34-30-12-5-3-10-27(30)33-31(34)26(24)19-23;1-21(2)34-29-15-7-6-14-27(29)33-30(34)23-11-9-13-26(19-23)35-25-12-8-10-22(18-25)28-20-24(16-17-32-28)31(3,4)5;;;;;;/h1-19,21H;3-18,21H,1-2H3;24-17,19H,1-3H3;2-17H,1H3;6-17,20-21H,1-5H3;;;;;;/q6-2;6*+2
InChIKey	NLYVSMIQTHGEPB-UHFFFAOYSA-N
XLogP	47.95
TPSA	293.53 Å²
H-Bond Donors
H-Bond Acceptors	29
Rotatable Bonds	22
Heavy Atoms	232
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3562.95
LogP ≤ 5	47.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 162146136?

The IUPAC name of CID 162146136 (CID 162146136) is not available.

What is the SMILES notation for CID 162146136?

The canonical SMILES for CID 162146136 is CC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c4c(cc3)c3cccnc3n3c5ccccc5nc43)ccc2)c1.CC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c4c(cc3)c3ncccc3n3c5ccccc5nc43)ccc2)c1.CC(C)n1c(-c2[c-]c(Oc3[c-]c(-c4cc(C(C)(C)C)ccn4)ccc3)ccc2)nc2ccccc21.CC(C)n1c(-c2[c-]c(Oc3[c-]c4c(cc3)c3ncccc3n3c5ccccc5nc43)ccc2)nc2ccccc21.Cc1ccnc(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n3c5ccccc5nc43)ccc2)c1.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[c-]1c(Oc2[c-]c3c(cc2)c2cccnc2n2c4ccccc4nc32)cccc1-c1cc(-c2ccccc2)ccn1.

What is the InChIKey of CID 162146136?

The InChIKey is NLYVSMIQTHGEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N4O.C34H23N5O.2C33H24N4O.C31H19N3O.C31H29N3O.6Pd/c1-2-8-23(9-3-1)24-17-19-36-32(21-24)25-10-6-11-26(20-25)40-27-15-16-28-29-12-7-18-37-34(29)39-33-14-5-4-13-31(33)38-35(39)30(28)22-27;1-21(2)38-29-13-5-3-11-27(29)36-33(38)22-9-7-10-23(19-22)40-24-16-17-25-26(20-24)34-37-28-12-4-6-14-30(28)39(34)31-15-8-18-35-32(25)31;1-33(2,3)22-15-17-34-29(19-22)21-8-6-9-23(18-21)38-24-13-14-25-26-10-7-16-35-31(26)37-30-12-5-4-11-28(30)36-32(37)27(25)20-24;1-33(2,3)22-15-17-34-28(19-22)21-8-6-9-23(18-21)38-24-13-14-25-26(20-24)32-36-27-10-4-5-11-29(27)37(32)30-12-7-16-35-31(25)30;1-20-15-16-32-28(17-20)21-7-6-8-22(18-21)35-23-13-14-24-25-9-2-4-11-29(25)34-30-12-5-3-10-27(30)33-31(34)26(24)19-23;1-21(2)34-29-15-7-6-14-27(29)33-30(34)23-11-9-13-26(19-23)35-25-12-8-10-22(18-25)28-20-24(16-17-32-28)31(3,4)5;;;;;;/h1-19,21H;3-18,21H,1-2H3;2*4-17,19H,1-3H3;2-17H,1H3;6-17,20-21H,1-5H3;;;;;;/q6*-2;6*+2.

What are the key properties of CID 162146136?

CID 162146136 has a molecular weight of 3562.95 g/mol, XLogP of 47.95, 22 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162146136 is sourced from PubChem (CID 162146136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).