CID 163988650

C399H397Ge8Ir8N21O8S2-16 — CID 163988650

IUPAC
SMILESCC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)c1.CC(C)c1ccnc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)c1.CC(C)c1cnc(-c2[c-]c3c(nc2)oc2c(-c4ccccc4)cccc23)cc1CC1CCCC1.C[Ge](C)(C)c1cnc(-c2[c-]cc3ccccc3c2)cc1CC1CCCC1.C[Ge](C)(C)c1cnc(-c2[c-]ccc3c2sc2ccccc23)cc1CC1CCCC1.C[Ge](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCC1.C[Ge](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCC1.C[Ge](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.C[Ge](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.C[Ge](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.C[Ge](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.Cc1cc(-c2[c-]c3c(cc2)oc2nc(-c4c(C)cccc4C)ccc23)ncc1CC1CCCC1.Cc1ccnc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)c1.Cc1cnc(-c2[c-]c3c(nc2)oc2c(-c4cccc5c4sc4ccccc45)cccc23)cc1CC(C)(C)C.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2nccc3c2CCCC3)cnc2oc3nc(-c4cccc5ccccc45)ccc3c12.[c-]1ccc2c(oc3cc(-c4ccccc4)ccc32)c1-c1ccccn1
InChIInChI=1S/C34H27N2OS.2C31H29N2O.C29H20N3O.C27H22NO.C26H28GeNS.C26H20NO.C24H28GeN.C24H16NO.C23H14NO.4C21H28GeN.2C20H26GeN.8Ir/c1-20-18-35-29(16-21(20)17-34(2,3)4)22-15-28-25-11-7-10-24(31(25)37-33(28)36-19-22)27-13-8-12-26-23-9-5-6-14-30(23)38-32(26)27;1-19-7-6-8-20(2)30(19)27-13-12-25-26-17-23(11-14-29(26)34-31(25)33-27)28-15-21(3)24(18-32-28)16-22-9-4-5-10-22;1-20(2)28-19-32-29(17-23(28)15-21-9-6-7-10-21)24-16-27-26-14-8-13-25(22-11-4-3-5-12-22)30(26)34-31(27)33-18-24;1-3-9-21-18(6-1)8-5-11-23(21)26-13-12-24-25-16-20(17-31-28(25)33-29(24)32-26)27-22-10-4-2-7-19(22)14-15-30-27;1-27(2,3)20-14-15-28-24(17-20)23-11-7-10-22-21-13-12-19(16-25(21)29-26(22)23)18-8-5-4-6-9-18;1-27(2,3)23-17-28-24(16-19(23)15-18-9-4-5-10-18)22-13-8-12-21-20-11-6-7-14-25(20)29-26(21)22;1-17(2)19-13-14-27-24(15-19)23-10-6-9-22-21-12-11-20(16-25(21)28-26(22)23)18-7-4-3-5-8-18;1-25(2,3)23-17-26-24(16-22(23)14-18-8-4-5-9-18)21-13-12-19-10-6-7-11-20(19)15-21;1-16-12-13-25-22(14-16)21-9-5-8-20-19-11-10-18(15-23(19)26-24(20)21)17-6-3-2-4-7-17;1-2-7-16(8-3-1)17-12-13-18-19-9-6-10-20(21-11-4-5-14-24-21)23(19)25-22(18)15-17;4*1-22(2,3)20-16-23-21(18-12-8-5-9-13-18)15-19(20)14-17-10-6-4-7-11-17;2*1-21(2,3)19-15-22-20(17-11-5-4-6-12-17)14-18(19)13-16-9-7-8-10-16;;;;;;;;/h5-14,16,18-19H,17H2,1-4H3;6-8,11-15,18,22H,4-5,9-10,16H2,1-3H3;3-5,8,11-14,17-21H,6-7,9-10,15H2,1-2H3;1,3,5-6,8-9,11-15,17H,2,4,7,10H2;4-10,12-17H,1-3H3;6-8,11-12,14,16-18H,4-5,9-10,15H2,1-3H3;3-9,11-17H,1-2H3;6-7,10-12,15-18H,4-5,8-9,14H2,1-3H3;2-8,10-15H,1H3;1-9,11-15H;4*5,8-9,12,15-17H,4,6-7,10-11,14H2,1-3H3;2*4-6,11,14-16H,7-10,13H2,1-3H3;;;;;;;;/q16*-1;;;;;;;;
InChIKeyZQHAHUVYWGMOAP-UHFFFAOYSA-N
MW7797.45 g/mol
LogP104.11
Rot. Bonds55

About CID 163988650

CID 163988650 (PubChem CID 163988650) has the molecular formula C399H397Ge8Ir8N21O8S2-16 and a molecular weight of 7797.45 g/mol.

Molecular Properties

Compound NameCID 163988650
PubChem CID163988650
Molecular FormulaC399H397Ge8Ir8N21O8S2-16
Molecular Weight7797.45 g/mol
Exact Mass7809.16
IUPAC Name
SMILESCC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)c1.CC(C)c1ccnc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)c1.CC(C)c1cnc(-c2[c-]c3c(nc2)oc2c(-c4ccccc4)cccc23)cc1CC1CCCC1.C[Ge](C)(C)c1cnc(-c2[c-]cc3ccccc3c2)cc1CC1CCCC1.C[Ge](C)(C)c1cnc(-c2[c-]ccc3c2sc2ccccc23)cc1CC1CCCC1.C[Ge](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCC1.C[Ge](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCC1.C[Ge](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.C[Ge](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.C[Ge](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.C[Ge](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.Cc1cc(-c2[c-]c3c(cc2)oc2nc(-c4c(C)cccc4C)ccc23)ncc1CC1CCCC1.Cc1ccnc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)c1.Cc1cnc(-c2[c-]c3c(nc2)oc2c(-c4cccc5c4sc4ccccc45)cccc23)cc1CC(C)(C)C.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2nccc3c2CCCC3)cnc2oc3nc(-c4cccc5ccccc45)ccc3c12.[c-]1ccc2c(oc3cc(-c4ccccc4)ccc32)c1-c1ccccn1
InChIInChI=1S/C34H27N2OS.2C31H29N2O.C29H20N3O.C27H22NO.C26H28GeNS.C26H20NO.C24H28GeN.C24H16NO.C23H14NO.4C21H28GeN.2C20H26GeN.8Ir/c1-20-18-35-29(16-21(20)17-34(2,3)4)22-15-28-25-11-7-10-24(31(25)37-33(28)36-19-22)27-13-8-12-26-23-9-5-6-14-30(23)38-32(26)27;1-19-7-6-8-20(2)30(19)27-13-12-25-26-17-23(11-14-29(26)34-31(25)33-27)28-15-21(3)24(18-32-28)16-22-9-4-5-10-22;1-20(2)28-19-32-29(17-23(28)15-21-9-6-7-10-21)24-16-27-26-14-8-13-25(22-11-4-3-5-12-22)30(26)34-31(27)33-18-24;1-3-9-21-18(6-1)8-5-11-23(21)26-13-12-24-25-16-20(17-31-28(25)33-29(24)32-26)27-22-10-4-2-7-19(22)14-15-30-27;1-27(2,3)20-14-15-28-24(17-20)23-11-7-10-22-21-13-12-19(16-25(21)29-26(22)23)18-8-5-4-6-9-18;1-27(2,3)23-17-28-24(16-19(23)15-18-9-4-5-10-18)22-13-8-12-21-20-11-6-7-14-25(20)29-26(21)22;1-17(2)19-13-14-27-24(15-19)23-10-6-9-22-21-12-11-20(16-25(21)28-26(22)23)18-7-4-3-5-8-18;1-25(2,3)23-17-26-24(16-22(23)14-18-8-4-5-9-18)21-13-12-19-10-6-7-11-20(19)15-21;1-16-12-13-25-22(14-16)21-9-5-8-20-19-11-10-18(15-23(19)26-24(20)21)17-6-3-2-4-7-17;1-2-7-16(8-3-1)17-12-13-18-19-9-6-10-20(21-11-4-5-14-24-21)23(19)25-22(18)15-17;4*1-22(2,3)20-16-23-21(18-12-8-5-9-13-18)15-19(20)14-17-10-6-4-7-11-17;2*1-21(2,3)19-15-22-20(17-11-5-4-6-12-17)14-18(19)13-16-9-7-8-10-16;;;;;;;;/h5-14,16,18-19H,17H2,1-4H3;6-8,11-15,18,22H,4-5,9-10,16H2,1-3H3;3-5,8,11-14,17-21H,6-7,9-10,15H2,1-2H3;1,3,5-6,8-9,11-15,17H,2,4,7,10H2;4-10,12-17H,1-3H3;6-8,11-12,14,16-18H,4-5,9-10,15H2,1-3H3;3-9,11-17H,1-2H3;6-7,10-12,15-18H,4-5,8-9,14H2,1-3H3;2-8,10-15H,1H3;1-9,11-15H;4*5,8-9,12,15-17H,4,6-7,10-11,14H2,1-3H3;2*4-6,11,14-16H,7-10,13H2,1-3H3;;;;;;;;/q16*-1;;;;;;;;
InChIKeyZQHAHUVYWGMOAP-UHFFFAOYSA-N
XLogP104.11
TPSA375.81 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds55
Heavy Atoms446
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5007797.45
LogP ≤ 5104.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

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Frequently Asked Questions

What is the IUPAC name of CID 163988650?
The IUPAC name of CID 163988650 (CID 163988650) is not available.
What is the SMILES notation for CID 163988650?
The canonical SMILES for CID 163988650 is CC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)c1.CC(C)c1ccnc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)c1.CC(C)c1cnc(-c2[c-]c3c(nc2)oc2c(-c4ccccc4)cccc23)cc1CC1CCCC1.C[Ge](C)(C)c1cnc(-c2[c-]cc3ccccc3c2)cc1CC1CCCC1.C[Ge](C)(C)c1cnc(-c2[c-]ccc3c2sc2ccccc23)cc1CC1CCCC1.C[Ge](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCC1.C[Ge](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCC1.C[Ge](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.C[Ge](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.C[Ge](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.C[Ge](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.Cc1cc(-c2[c-]c3c(cc2)oc2nc(-c4c(C)cccc4C)ccc23)ncc1CC1CCCC1.Cc1ccnc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)c1.Cc1cnc(-c2[c-]c3c(nc2)oc2c(-c4cccc5c4sc4ccccc45)cccc23)cc1CC(C)(C)C.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2nccc3c2CCCC3)cnc2oc3nc(-c4cccc5ccccc45)ccc3c12.[c-]1ccc2c(oc3cc(-c4ccccc4)ccc32)c1-c1ccccn1.
What is the InChIKey of CID 163988650?
The InChIKey is ZQHAHUVYWGMOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N2OS.2C31H29N2O.C29H20N3O.C27H22NO.C26H28GeNS.C26H20NO.C24H28GeN.C24H16NO.C23H14NO.4C21H28GeN.2C20H26GeN.8Ir/c1-20-18-35-29(16-21(20)17-34(2,3)4)22-15-28-25-11-7-10-24(31(25)37-33(28)36-19-22)27-13-8-12-26-23-9-5-6-14-30(23)38-32(26)27;1-19-7-6-8-20(2)30(19)27-13-12-25-26-17-23(11-14-29(26)34-31(25)33-27)28-15-21(3)24(18-32-28)16-22-9-4-5-10-22;1-20(2)28-19-32-29(17-23(28)15-21-9-6-7-10-21)24-16-27-26-14-8-13-25(22-11-4-3-5-12-22)30(26)34-31(27)33-18-24;1-3-9-21-18(6-1)8-5-11-23(21)26-13-12-24-25-16-20(17-31-28(25)33-29(24)32-26)27-22-10-4-2-7-19(22)14-15-30-27;1-27(2,3)20-14-15-28-24(17-20)23-11-7-10-22-21-13-12-19(16-25(21)29-26(22)23)18-8-5-4-6-9-18;1-27(2,3)23-17-28-24(16-19(23)15-18-9-4-5-10-18)22-13-8-12-21-20-11-6-7-14-25(20)29-26(21)22;1-17(2)19-13-14-27-24(15-19)23-10-6-9-22-21-12-11-20(16-25(21)28-26(22)23)18-7-4-3-5-8-18;1-25(2,3)23-17-26-24(16-22(23)14-18-8-4-5-9-18)21-13-12-19-10-6-7-11-20(19)15-21;1-16-12-13-25-22(14-16)21-9-5-8-20-19-11-10-18(15-23(19)26-24(20)21)17-6-3-2-4-7-17;1-2-7-16(8-3-1)17-12-13-18-19-9-6-10-20(21-11-4-5-14-24-21)23(19)25-22(18)15-17;4*1-22(2,3)20-16-23-21(18-12-8-5-9-13-18)15-19(20)14-17-10-6-4-7-11-17;2*1-21(2,3)19-15-22-20(17-11-5-4-6-12-17)14-18(19)13-16-9-7-8-10-16;;;;;;;;/h5-14,16,18-19H,17H2,1-4H3;6-8,11-15,18,22H,4-5,9-10,16H2,1-3H3;3-5,8,11-14,17-21H,6-7,9-10,15H2,1-2H3;1,3,5-6,8-9,11-15,17H,2,4,7,10H2;4-10,12-17H,1-3H3;6-8,11-12,14,16-18H,4-5,9-10,15H2,1-3H3;3-9,11-17H,1-2H3;6-7,10-12,15-18H,4-5,8-9,14H2,1-3H3;2-8,10-15H,1H3;1-9,11-15H;4*5,8-9,12,15-17H,4,6-7,10-11,14H2,1-3H3;2*4-6,11,14-16H,7-10,13H2,1-3H3;;;;;;;;/q16*-1;;;;;;;;.
What are the key properties of CID 163988650?
CID 163988650 has a molecular weight of 7797.45 g/mol, XLogP of 104.11, 55 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163988650 is sourced from PubChem (CID 163988650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).