CID 163924477

C152H116N12Pt4 — CID 163924477

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]c(N3c4[c-]c(-c5cc(C(C)(C)C)ccn5)ccc4-c4ccccc4-c4ccccc43)ccc2)c1.Cc1ccnc(-c2[c-]c(N3c4[c-]c(-c5cc(C)ccn5)ccc4-c4ccccc4-c4ccccc43)ccc2)c1.Cc1ccnc(-c2[c-]c3c(cc2)-c2ccccc2-c2ccccc2N3c2[c-]c(-c3cc(C(C)(C)C)ccn3)ccc2)c1.Cc1ccnc(-c2[c-]c3c(cc2)-c2ccccc2-c2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C42H37N3.C39H31N3.C36H25N3.C35H23N3.4Pt/c1-41(2,3)30-20-22-43-37(26-30)28-12-11-13-32(24-28)45-39-17-10-9-16-35(39)33-14-7-8-15-34(33)36-19-18-29(25-40(36)45)38-27-31(21-23-44-38)42(4,5)6;1-26-18-20-40-35(22-26)28-16-17-34-32-13-6-5-12-31(32)33-14-7-8-15-37(33)42(38(34)24-28)30-11-9-10-27(23-30)36-25-29(19-21-41-36)39(2,3)4;1-24-16-18-37-33(20-24)26-8-7-9-28(22-26)39-35-13-6-5-12-31(35)29-10-3-4-11-30(29)32-15-14-27(23-36(32)39)34-21-25(2)17-19-38-34;1-24-18-20-37-33(21-24)26-16-17-31-29-12-3-2-11-28(29)30-13-4-5-15-34(30)38(35(31)23-26)27-10-8-9-25(22-27)32-14-6-7-19-36-32;;;;/h7-23,26-27H,1-6H3;5-22,25H,1-4H3;3-21H,1-2H3;2-21H,1H3;;;;/q4*-2;4*+2
InChIKeyIQLLGPXPQRUBOO-UHFFFAOYSA-N
MW2891.00 g/mol
LogP39.23
Rot. Bonds12

About CID 163924477

CID 163924477 (PubChem CID 163924477) has the molecular formula C152H116N12Pt4 and a molecular weight of 2891.00 g/mol.

Molecular Properties

Compound NameCID 163924477
PubChem CID163924477
Molecular FormulaC152H116N12Pt4
Molecular Weight2891.00 g/mol
Exact Mass2888.80
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]c(N3c4[c-]c(-c5cc(C(C)(C)C)ccn5)ccc4-c4ccccc4-c4ccccc43)ccc2)c1.Cc1ccnc(-c2[c-]c(N3c4[c-]c(-c5cc(C)ccn5)ccc4-c4ccccc4-c4ccccc43)ccc2)c1.Cc1ccnc(-c2[c-]c3c(cc2)-c2ccccc2-c2ccccc2N3c2[c-]c(-c3cc(C(C)(C)C)ccn3)ccc2)c1.Cc1ccnc(-c2[c-]c3c(cc2)-c2ccccc2-c2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C42H37N3.C39H31N3.C36H25N3.C35H23N3.4Pt/c1-41(2,3)30-20-22-43-37(26-30)28-12-11-13-32(24-28)45-39-17-10-9-16-35(39)33-14-7-8-15-34(33)36-19-18-29(25-40(36)45)38-27-31(21-23-44-38)42(4,5)6;1-26-18-20-40-35(22-26)28-16-17-34-32-13-6-5-12-31(32)33-14-7-8-15-37(33)42(38(34)24-28)30-11-9-10-27(23-30)36-25-29(19-21-41-36)39(2,3)4;1-24-16-18-37-33(20-24)26-8-7-9-28(22-26)39-35-13-6-5-12-31(35)29-10-3-4-11-30(29)32-15-14-27(23-36(32)39)34-21-25(2)17-19-38-34;1-24-18-20-37-33(21-24)26-16-17-31-29-12-3-2-11-28(29)30-13-4-5-15-34(30)38(35(31)23-26)27-10-8-9-25(22-27)32-14-6-7-19-36-32;;;;/h7-23,26-27H,1-6H3;5-22,25H,1-4H3;3-21H,1-2H3;2-21H,1H3;;;;/q4*-2;4*+2
InChIKeyIQLLGPXPQRUBOO-UHFFFAOYSA-N
XLogP39.23
TPSA116.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002891.00
LogP ≤ 539.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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CID 163585877
4-tert-butyl-2-[3-(3-tert-butyl-5-pyridin-2-ylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]pyridine;platinum(2+)
CID 153429120
4-tert-butyl-2-[3-[5-(4-tert-butyl-2-pyridinyl)-2-phenylbenzene-6-id-1-yl]oxy-4-phenylbenzene-2-id-1-yl]pyridine;platinum(2+)
CID 153428858
CID 163560290
CID 163560290
CID 176783451
CID 176783451
CID 163697809
CID 163697809
CID 176783679
CID 176783679
CID 153495292
CID 153495292
2-[4-tert-butyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;nickel
CID 153499003
bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 160793818
2-(3-tert-butylbenzene-6-id-1-yl)-6-[7-(4-tert-butyl-2-pyridinyl)-8H-naphthalen-8-id-1-yl]pyridine;platinum(2+)
CID 58661087
CID 176783514
CID 176783514

Frequently Asked Questions

What is the IUPAC name of CID 163924477?
The IUPAC name of CID 163924477 (CID 163924477) is not available.
What is the SMILES notation for CID 163924477?
The canonical SMILES for CID 163924477 is CC(C)(C)c1ccnc(-c2[c-]c(N3c4[c-]c(-c5cc(C(C)(C)C)ccn5)ccc4-c4ccccc4-c4ccccc43)ccc2)c1.Cc1ccnc(-c2[c-]c(N3c4[c-]c(-c5cc(C)ccn5)ccc4-c4ccccc4-c4ccccc43)ccc2)c1.Cc1ccnc(-c2[c-]c3c(cc2)-c2ccccc2-c2ccccc2N3c2[c-]c(-c3cc(C(C)(C)C)ccn3)ccc2)c1.Cc1ccnc(-c2[c-]c3c(cc2)-c2ccccc2-c2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 163924477?
The InChIKey is IQLLGPXPQRUBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N3.C39H31N3.C36H25N3.C35H23N3.4Pt/c1-41(2,3)30-20-22-43-37(26-30)28-12-11-13-32(24-28)45-39-17-10-9-16-35(39)33-14-7-8-15-34(33)36-19-18-29(25-40(36)45)38-27-31(21-23-44-38)42(4,5)6;1-26-18-20-40-35(22-26)28-16-17-34-32-13-6-5-12-31(32)33-14-7-8-15-37(33)42(38(34)24-28)30-11-9-10-27(23-30)36-25-29(19-21-41-36)39(2,3)4;1-24-16-18-37-33(20-24)26-8-7-9-28(22-26)39-35-13-6-5-12-31(35)29-10-3-4-11-30(29)32-15-14-27(23-36(32)39)34-21-25(2)17-19-38-34;1-24-18-20-37-33(21-24)26-16-17-31-29-12-3-2-11-28(29)30-13-4-5-15-34(30)38(35(31)23-26)27-10-8-9-25(22-27)32-14-6-7-19-36-32;;;;/h7-23,26-27H,1-6H3;5-22,25H,1-4H3;3-21H,1-2H3;2-21H,1H3;;;;/q4*-2;4*+2.
What are the key properties of CID 163924477?
CID 163924477 has a molecular weight of 2891.00 g/mol, XLogP of 39.23, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163924477 is sourced from PubChem (CID 163924477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).