CID 163661902

C465H310Al3IrN13O11S3- — CID 163661902

IUPAC—
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4cc(-c5ccccc5)ccc4c3)c2n1.N#Cc1cc(-c2ccc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)cc2)cc(-c2cccc(-c3ccc(-c4ccccc4)cc3)c2)c1.O=C(C1=CCC2C(=C1)C1(c3ccccc3-c3ccccc31)c1ccccc12)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.[Ir].c1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2cc3ccccc3c3ccccc23)c1.c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cccc(-c3ccc4oc5cc6oc7ccc(-c8cccc(-c9ccccc9)c8)cc7c6cc5c4c3)c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)n2)cc1.c1ccc(O[Al]Oc2ccccc2-c2nc3ccccc3o2)cc1.c1ccc2c(c1)OC[n+]1c-2sc2ccccc21.c1ccc2cc(-c3ccc(-c4cc5c6ccccc6c(-c6ccc(-c7ccc8ccccc8c7)cc6)cc5c5ccccc45)cc3)ccc2c1
InChIInChI=1S/C51H32O.C50H32.C49H33N.C47H31NS.C46H30N2S.C45H29N3.C42H26O2.C40H26.C16H12O.C14H12N2.C14H10NOS.C13H9NO2.C12H10O.2C10H9NO.C6H6O.3Al.Ir/c52-49(31-25-27-39-37-17-5-11-23-45(37)50(47(39)29-31)41-19-7-1-13-33(41)34-14-2-8-20-42(34)50)32-26-28-40-38-18-6-12-24-46(38)51(48(40)30-32)43-21-9-3-15-35(43)36-16-4-10-22-44(36)51;1-3-11-39-29-41(27-21-33(39)9-1)35-17-23-37(24-18-35)47-31-49-46-16-8-6-14-44(46)48(32-50(49)45-15-7-5-13-43(45)47)38-25-19-36(20-26-38)42-28-22-34-10-2-4-12-40(34)30-42;50-34-35-29-48(33-49(30-35)47-16-8-15-46(32-47)41-23-19-39(20-24-41)37-11-5-2-6-12-37)43-27-25-42(26-28-43)45-14-7-13-44(31-45)40-21-17-38(18-22-40)36-9-3-1-4-10-36;1-3-12-34(13-4-1)44-30-40(31-45(48-44)35-14-5-2-6-15-35)38-18-9-16-36(28-38)32-24-26-33(27-25-32)37-17-10-19-39(29-37)41-21-11-22-43-42-20-7-8-23-46(42)49-47(41)43;1-3-12-33(13-4-1)42-30-43(48-46(47-42)34-14-5-2-6-15-34)38-19-10-17-36(29-38)32-26-24-31(25-27-32)35-16-9-18-37(28-35)39-21-11-22-41-40-20-7-8-23-44(40)49-45(39)41;1-3-13-30(14-4-1)43-46-44(31-15-5-2-6-16-31)48-45(47-43)36-20-12-19-34(28-36)32-17-11-18-33(27-32)35-25-26-41-39-23-8-7-21-37(39)38-22-9-10-24-40(38)42(41)29-35;1-3-9-27(10-4-1)29-13-7-15-31(21-29)33-17-19-39-35(23-33)37-25-38-36-24-34(18-20-40(36)44-42(38)26-41(37)43-39)32-16-8-14-30(22-32)28-11-5-2-6-12-28;1-2-9-28-22-31(17-16-27(28)8-1)33-21-20-32-23-30(18-19-34(32)24-33)29-11-7-12-35(25-29)40-26-36-10-3-4-13-37(36)38-14-5-6-15-39(38)40;17-16-9-8-14-10-13(6-7-15(14)11-16)12-4-2-1-3-5-12;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-3-7-12-10(5-1)14-15(9-16-12)11-6-2-4-8-13(11)17-14;15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;7-6-4-2-1-3-5-6;;;;/h1-27,29-30,40H,28H2;1-32H;1-33H;1-31H;1-30H;1-29H;1-26H;1-26H;1-11,17H;2-7,9-11H,1H3;1-8H,9H2;1-8,15H;1-9,13H;2*2-6,12H,1H3;1-5,7H;;;;/q;;;;;;;;;-2;+1;;;;;;3*+2;/p-6
InChIKeyMICWTBCDRQJIPN-UHFFFAOYSA-H
MW6625.04 g/mol
LogP122.79
Rot. Bonds53

About CID 163661902

CID 163661902 (PubChem CID 163661902) has the molecular formula C465H310Al3IrN13O11S3- and a molecular weight of 6625.04 g/mol.

Molecular Properties

Compound NameCID 163661902
PubChem CID163661902
Molecular FormulaC465H310Al3IrN13O11S3-
Molecular Weight6625.04 g/mol
Exact Mass6620.23
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4cc(-c5ccccc5)ccc4c3)c2n1.N#Cc1cc(-c2ccc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)cc2)cc(-c2cccc(-c3ccc(-c4ccccc4)cc3)c2)c1.O=C(C1=CCC2C(=C1)C1(c3ccccc3-c3ccccc31)c1ccccc12)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.[Ir].c1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2cc3ccccc3c3ccccc23)c1.c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cccc(-c3ccc4oc5cc6oc7ccc(-c8cccc(-c9ccccc9)c8)cc7c6cc5c4c3)c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)n2)cc1.c1ccc(O[Al]Oc2ccccc2-c2nc3ccccc3o2)cc1.c1ccc2c(c1)OC[n+]1c-2sc2ccccc21.c1ccc2cc(-c3ccc(-c4cc5c6ccccc6c(-c6ccc(-c7ccc8ccccc8c7)cc6)cc5c5ccccc45)cc3)ccc2c1
InChIInChI=1S/C51H32O.C50H32.C49H33N.C47H31NS.C46H30N2S.C45H29N3.C42H26O2.C40H26.C16H12O.C14H12N2.C14H10NOS.C13H9NO2.C12H10O.2C10H9NO.C6H6O.3Al.Ir/c52-49(31-25-27-39-37-17-5-11-23-45(37)50(47(39)29-31)41-19-7-1-13-33(41)34-14-2-8-20-42(34)50)32-26-28-40-38-18-6-12-24-46(38)51(48(40)30-32)43-21-9-3-15-35(43)36-16-4-10-22-44(36)51;1-3-11-39-29-41(27-21-33(39)9-1)35-17-23-37(24-18-35)47-31-49-46-16-8-6-14-44(46)48(32-50(49)45-15-7-5-13-43(45)47)38-25-19-36(20-26-38)42-28-22-34-10-2-4-12-40(34)30-42;50-34-35-29-48(33-49(30-35)47-16-8-15-46(32-47)41-23-19-39(20-24-41)37-11-5-2-6-12-37)43-27-25-42(26-28-43)45-14-7-13-44(31-45)40-21-17-38(18-22-40)36-9-3-1-4-10-36;1-3-12-34(13-4-1)44-30-40(31-45(48-44)35-14-5-2-6-15-35)38-18-9-16-36(28-38)32-24-26-33(27-25-32)37-17-10-19-39(29-37)41-21-11-22-43-42-20-7-8-23-46(42)49-47(41)43;1-3-12-33(13-4-1)42-30-43(48-46(47-42)34-14-5-2-6-15-34)38-19-10-17-36(29-38)32-26-24-31(25-27-32)35-16-9-18-37(28-35)39-21-11-22-41-40-20-7-8-23-44(40)49-45(39)41;1-3-13-30(14-4-1)43-46-44(31-15-5-2-6-16-31)48-45(47-43)36-20-12-19-34(28-36)32-17-11-18-33(27-32)35-25-26-41-39-23-8-7-21-37(39)38-22-9-10-24-40(38)42(41)29-35;1-3-9-27(10-4-1)29-13-7-15-31(21-29)33-17-19-39-35(23-33)37-25-38-36-24-34(18-20-40(36)44-42(38)26-41(37)43-39)32-16-8-14-30(22-32)28-11-5-2-6-12-28;1-2-9-28-22-31(17-16-27(28)8-1)33-21-20-32-23-30(18-19-34(32)24-33)29-11-7-12-35(25-29)40-26-36-10-3-4-13-37(36)38-14-5-6-15-39(38)40;17-16-9-8-14-10-13(6-7-15(14)11-16)12-4-2-1-3-5-12;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-3-7-12-10(5-1)14-15(9-16-12)11-6-2-4-8-13(11)17-14;15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;7-6-4-2-1-3-5-6;;;;/h1-27,29-30,40H,28H2;1-32H;1-33H;1-31H;1-30H;1-29H;1-26H;1-26H;1-11,17H;2-7,9-11H,1H3;1-8H,9H2;1-8,15H;1-9,13H;2*2-6,12H,1H3;1-5,7H;;;;/q;;;;;;;;;-2;+1;;;;;;3*+2;/p-6
InChIKeyMICWTBCDRQJIPN-UHFFFAOYSA-H
XLogP122.79
TPSA271.26 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds53
Heavy Atoms496
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006625.04
LogP ≤ 5122.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

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Frequently Asked Questions

What is the IUPAC name of CID 163661902?
The IUPAC name of CID 163661902 (CID 163661902) is not available.
What is the SMILES notation for CID 163661902?
The canonical SMILES for CID 163661902 is CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4cc(-c5ccccc5)ccc4c3)c2n1.N#Cc1cc(-c2ccc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)cc2)cc(-c2cccc(-c3ccc(-c4ccccc4)cc3)c2)c1.O=C(C1=CCC2C(=C1)C1(c3ccccc3-c3ccccc31)c1ccccc12)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.[Ir].c1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2cc3ccccc3c3ccccc23)c1.c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cccc(-c3ccc4oc5cc6oc7ccc(-c8cccc(-c9ccccc9)c8)cc7c6cc5c4c3)c2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)n2)cc1.c1ccc(O[Al]Oc2ccccc2-c2nc3ccccc3o2)cc1.c1ccc2c(c1)OC[n+]1c-2sc2ccccc21.c1ccc2cc(-c3ccc(-c4cc5c6ccccc6c(-c6ccc(-c7ccc8ccccc8c7)cc6)cc5c5ccccc45)cc3)ccc2c1.
What is the InChIKey of CID 163661902?
The InChIKey is MICWTBCDRQJIPN-UHFFFAOYSA-H. The full InChI is InChI=1S/C51H32O.C50H32.C49H33N.C47H31NS.C46H30N2S.C45H29N3.C42H26O2.C40H26.C16H12O.C14H12N2.C14H10NOS.C13H9NO2.C12H10O.2C10H9NO.C6H6O.3Al.Ir/c52-49(31-25-27-39-37-17-5-11-23-45(37)50(47(39)29-31)41-19-7-1-13-33(41)34-14-2-8-20-42(34)50)32-26-28-40-38-18-6-12-24-46(38)51(48(40)30-32)43-21-9-3-15-35(43)36-16-4-10-22-44(36)51;1-3-11-39-29-41(27-21-33(39)9-1)35-17-23-37(24-18-35)47-31-49-46-16-8-6-14-44(46)48(32-50(49)45-15-7-5-13-43(45)47)38-25-19-36(20-26-38)42-28-22-34-10-2-4-12-40(34)30-42;50-34-35-29-48(33-49(30-35)47-16-8-15-46(32-47)41-23-19-39(20-24-41)37-11-5-2-6-12-37)43-27-25-42(26-28-43)45-14-7-13-44(31-45)40-21-17-38(18-22-40)36-9-3-1-4-10-36;1-3-12-34(13-4-1)44-30-40(31-45(48-44)35-14-5-2-6-15-35)38-18-9-16-36(28-38)32-24-26-33(27-25-32)37-17-10-19-39(29-37)41-21-11-22-43-42-20-7-8-23-46(42)49-47(41)43;1-3-12-33(13-4-1)42-30-43(48-46(47-42)34-14-5-2-6-15-34)38-19-10-17-36(29-38)32-26-24-31(25-27-32)35-16-9-18-37(28-35)39-21-11-22-41-40-20-7-8-23-44(40)49-45(39)41;1-3-13-30(14-4-1)43-46-44(31-15-5-2-6-16-31)48-45(47-43)36-20-12-19-34(28-36)32-17-11-18-33(27-32)35-25-26-41-39-23-8-7-21-37(39)38-22-9-10-24-40(38)42(41)29-35;1-3-9-27(10-4-1)29-13-7-15-31(21-29)33-17-19-39-35(23-33)37-25-38-36-24-34(18-20-40(36)44-42(38)26-41(37)43-39)32-16-8-14-30(22-32)28-11-5-2-6-12-28;1-2-9-28-22-31(17-16-27(28)8-1)33-21-20-32-23-30(18-19-34(32)24-33)29-11-7-12-35(25-29)40-26-36-10-3-4-13-37(36)38-14-5-6-15-39(38)40;17-16-9-8-14-10-13(6-7-15(14)11-16)12-4-2-1-3-5-12;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-3-7-12-10(5-1)14-15(9-16-12)11-6-2-4-8-13(11)17-14;15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;7-6-4-2-1-3-5-6;;;;/h1-27,29-30,40H,28H2;1-32H;1-33H;1-31H;1-30H;1-29H;1-26H;1-26H;1-11,17H;2-7,9-11H,1H3;1-8H,9H2;1-8,15H;1-9,13H;2*2-6,12H,1H3;1-5,7H;;;;/q;;;;;;;;;-2;+1;;;;;;3*+2;/p-6.
What are the key properties of CID 163661902?
CID 163661902 has a molecular weight of 6625.04 g/mol, XLogP of 122.79, 53 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163661902 is sourced from PubChem (CID 163661902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).