CID 159197622

C265H201BBr3Cl2IN20O12PdPt — CID 159197622

IUPAC—
SMILESBrc1ccc2c3ccccc3n3c4ccccc4nc3c2c1.CC(=O)O.CC(=O)O.COc1ccc2c3ccc(-c4c(C)cc(C)cc4C)cc3n3c4ccccc4nc3c2c1.COc1cccc(-c2nc3ccccc3[nH]2)c1.Cc1cc(C)c(-c2ccc(Cl)c(Br)c2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(O)cc4c4nc5ccccc5n4c3c2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5[c-]c6c(cc5)c5ccccc5n5c7ccccc7nc65)[c-]c4c4nc5ccccc5n4c3c2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5ccc6c7ccccc7n7c8ccccc8nc7c6c5)cc4c4nc5ccccc5n4c3c2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5ccc6c7ccccc7n7c8ccccc8nc7c6c5)cc4c4nc5ccccc5n4c3c2)c(C)c1.Cc1cc(C)c(B(O)O)c(C)c1.Clc1cc(I)ccc1Br.[Pd].[Pt+2]
InChIInChI=1S/2C47H32N4O.C47H30N4O.C29H24N2O.C28H22N2O.C19H11BrN2.C15H14BrCl.C14H12N2O.C9H13BO2.C6H3BrClI.2C2H4O2.Pd.Pt/c3*1-27-22-28(2)45(29(3)23-27)30-16-19-36-34-21-18-32(26-38(34)47-49-40-12-6-9-15-43(40)51(47)44(36)24-30)52-31-17-20-33-35-10-4-7-13-41(35)50-42-14-8-5-11-39(42)48-46(50)37(33)25-31;1-17-13-18(2)28(19(3)14-17)20-9-11-23-22-12-10-21(32-4)16-24(22)29-30-25-7-5-6-8-26(25)31(29)27(23)15-20;1-16-12-17(2)27(18(3)13-16)19-8-10-22-21-11-9-20(31)15-23(21)28-29-24-6-4-5-7-25(24)30(28)26(22)14-19;20-12-9-10-13-14-5-1-3-7-17(14)22-18-8-4-2-6-16(18)21-19(22)15(13)11-12;1-9-6-10(2)15(11(3)7-9)12-4-5-14(17)13(16)8-12;1-17-11-6-4-5-10(9-11)14-15-12-7-2-3-8-13(12)16-14;1-6-4-7(2)9(10(11)12)8(3)5-6;7-5-2-1-4(9)3-6(5)8;2*1-2(3)4;;/h2*4-26H,1-3H3;4-24H,1-3H3;5-16H,1-4H3;4-15,31H,1-3H3;1-11H;4-8H,1-3H3;2-9H,1H3,(H,15,16);4-5,11-12H,1-3H3;1-3H;2*1H3,(H,3,4);;/q;;-2;;;;;;;;;;;+2
InChIKeyGJTPBTWURAWUFF-UHFFFAOYSA-N
MW4607.48 g/mol
LogP69.61
Rot. Bonds16

About CID 159197622

CID 159197622 (PubChem CID 159197622) has the molecular formula C265H201BBr3Cl2IN20O12PdPt and a molecular weight of 4607.48 g/mol.

Molecular Properties

Compound NameCID 159197622
PubChem CID159197622
Molecular FormulaC265H201BBr3Cl2IN20O12PdPt
Molecular Weight4607.48 g/mol
Exact Mass4600.05
IUPAC Name—
SMILESBrc1ccc2c3ccccc3n3c4ccccc4nc3c2c1.CC(=O)O.CC(=O)O.COc1ccc2c3ccc(-c4c(C)cc(C)cc4C)cc3n3c4ccccc4nc3c2c1.COc1cccc(-c2nc3ccccc3[nH]2)c1.Cc1cc(C)c(-c2ccc(Cl)c(Br)c2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(O)cc4c4nc5ccccc5n4c3c2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5[c-]c6c(cc5)c5ccccc5n5c7ccccc7nc65)[c-]c4c4nc5ccccc5n4c3c2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5ccc6c7ccccc7n7c8ccccc8nc7c6c5)cc4c4nc5ccccc5n4c3c2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5ccc6c7ccccc7n7c8ccccc8nc7c6c5)cc4c4nc5ccccc5n4c3c2)c(C)c1.Cc1cc(C)c(B(O)O)c(C)c1.Clc1cc(I)ccc1Br.[Pd].[Pt+2]
InChIInChI=1S/2C47H32N4O.C47H30N4O.C29H24N2O.C28H22N2O.C19H11BrN2.C15H14BrCl.C14H12N2O.C9H13BO2.C6H3BrClI.2C2H4O2.Pd.Pt/c3*1-27-22-28(2)45(29(3)23-27)30-16-19-36-34-21-18-32(26-38(34)47-49-40-12-6-9-15-43(40)51(47)44(36)24-30)52-31-17-20-33-35-10-4-7-13-41(35)50-42-14-8-5-11-39(42)48-46(50)37(33)25-31;1-17-13-18(2)28(19(3)14-17)20-9-11-23-22-12-10-21(32-4)16-24(22)29-30-25-7-5-6-8-26(25)31(29)27(23)15-20;1-16-12-17(2)27(18(3)13-16)19-8-10-22-21-11-9-20(31)15-23(21)28-29-24-6-4-5-7-25(24)30(28)26(22)14-19;20-12-9-10-13-14-5-1-3-7-17(14)22-18-8-4-2-6-16(18)21-19(22)15(13)11-12;1-9-6-10(2)15(11(3)7-9)12-4-5-14(17)13(16)8-12;1-17-11-6-4-5-10(9-11)14-15-12-7-2-3-8-13(12)16-14;1-6-4-7(2)9(10(11)12)8(3)5-6;7-5-2-1-4(9)3-6(5)8;2*1-2(3)4;;/h2*4-26H,1-3H3;4-24H,1-3H3;5-16H,1-4H3;4-15,31H,1-3H3;1-11H;4-8H,1-3H3;2-9H,1H3,(H,15,16);4-5,11-12H,1-3H3;1-3H;2*1H3,(H,3,4);;/q;;-2;;;;;;;;;;;+2
InChIKeyGJTPBTWURAWUFF-UHFFFAOYSA-N
XLogP69.61
TPSA365.82 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds16
Heavy Atoms306
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004607.48
LogP ≤ 569.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

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Related Compounds

dicesium;acetic acid;2-bromo-9-pyridin-2-ylcarbazole;deuteriooxy formate;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-ol;1,2-dibromobenzene;fluoromethane;4-methoxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-(3-methylphenyl)-1H-benzimidazole;4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;hydrobromide
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11-(2,6-dimethylphenyl)-4-[[11-(2,6-dimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
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4-[[11-(2,4,6-trimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
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4-[[11-(2,4,6-trimethylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
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Frequently Asked Questions

What is the IUPAC name of CID 159197622?
The IUPAC name of CID 159197622 (CID 159197622) is not available.
What is the SMILES notation for CID 159197622?
The canonical SMILES for CID 159197622 is Brc1ccc2c3ccccc3n3c4ccccc4nc3c2c1.CC(=O)O.CC(=O)O.COc1ccc2c3ccc(-c4c(C)cc(C)cc4C)cc3n3c4ccccc4nc3c2c1.COc1cccc(-c2nc3ccccc3[nH]2)c1.Cc1cc(C)c(-c2ccc(Cl)c(Br)c2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(O)cc4c4nc5ccccc5n4c3c2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5[c-]c6c(cc5)c5ccccc5n5c7ccccc7nc65)[c-]c4c4nc5ccccc5n4c3c2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5ccc6c7ccccc7n7c8ccccc8nc7c6c5)cc4c4nc5ccccc5n4c3c2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5ccc6c7ccccc7n7c8ccccc8nc7c6c5)cc4c4nc5ccccc5n4c3c2)c(C)c1.Cc1cc(C)c(B(O)O)c(C)c1.Clc1cc(I)ccc1Br.[Pd].[Pt+2].
What is the InChIKey of CID 159197622?
The InChIKey is GJTPBTWURAWUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C47H32N4O.C47H30N4O.C29H24N2O.C28H22N2O.C19H11BrN2.C15H14BrCl.C14H12N2O.C9H13BO2.C6H3BrClI.2C2H4O2.Pd.Pt/c3*1-27-22-28(2)45(29(3)23-27)30-16-19-36-34-21-18-32(26-38(34)47-49-40-12-6-9-15-43(40)51(47)44(36)24-30)52-31-17-20-33-35-10-4-7-13-41(35)50-42-14-8-5-11-39(42)48-46(50)37(33)25-31;1-17-13-18(2)28(19(3)14-17)20-9-11-23-22-12-10-21(32-4)16-24(22)29-30-25-7-5-6-8-26(25)31(29)27(23)15-20;1-16-12-17(2)27(18(3)13-16)19-8-10-22-21-11-9-20(31)15-23(21)28-29-24-6-4-5-7-25(24)30(28)26(22)14-19;20-12-9-10-13-14-5-1-3-7-17(14)22-18-8-4-2-6-16(18)21-19(22)15(13)11-12;1-9-6-10(2)15(11(3)7-9)12-4-5-14(17)13(16)8-12;1-17-11-6-4-5-10(9-11)14-15-12-7-2-3-8-13(12)16-14;1-6-4-7(2)9(10(11)12)8(3)5-6;7-5-2-1-4(9)3-6(5)8;2*1-2(3)4;;/h2*4-26H,1-3H3;4-24H,1-3H3;5-16H,1-4H3;4-15,31H,1-3H3;1-11H;4-8H,1-3H3;2-9H,1H3,(H,15,16);4-5,11-12H,1-3H3;1-3H;2*1H3,(H,3,4);;/q;;-2;;;;;;;;;;;+2.
What are the key properties of CID 159197622?
CID 159197622 has a molecular weight of 4607.48 g/mol, XLogP of 69.61, 16 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159197622 is sourced from PubChem (CID 159197622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).