CID 163615864

C42H20N2OU — CID 163615864

IUPAC—
SMILES[U+2].[c-]1ccccc1-c1[c-]c2c(cc1)c1cccc3c4cc5c(cc4n2c13)c1cccc2c3ccc4c6ccccc6oc4c3n5c12
InChIInChI=1S/C42H20N2O.U/c1-2-8-23(9-3-1)24-16-17-25-27-11-6-13-29-33-22-37-34(21-36(33)43(39(27)29)35(25)20-24)30-14-7-12-28-31-18-19-32-26-10-4-5-15-38(26)45-42(32)41(31)44(37)40(28)30;/h1-8,10-19,21-22H;/q-2;+2
InChIKeyRDZUYTSMDLCBLY-UHFFFAOYSA-N
MW806.66 g/mol
LogP11.15
Rot. Bonds1

About CID 163615864

CID 163615864 (PubChem CID 163615864) has the molecular formula C42H20N2OU and a molecular weight of 806.66 g/mol.

Molecular Properties

Compound NameCID 163615864
PubChem CID163615864
Molecular FormulaC42H20N2OU
Molecular Weight806.66 g/mol
Exact Mass806.21
IUPAC Name—
SMILES[U+2].[c-]1ccccc1-c1[c-]c2c(cc1)c1cccc3c4cc5c(cc4n2c13)c1cccc2c3ccc4c6ccccc6oc4c3n5c12
InChIInChI=1S/C42H20N2O.U/c1-2-8-23(9-3-1)24-16-17-25-27-11-6-13-29-33-22-37-34(21-36(33)43(39(27)29)35(25)20-24)30-14-7-12-28-31-18-19-32-26-10-4-5-15-38(26)45-42(32)41(31)44(37)40(28)30;/h1-8,10-19,21-22H;/q-2;+2
InChIKeyRDZUYTSMDLCBLY-UHFFFAOYSA-N
XLogP11.15
TPSA21.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.66
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

27-dibenzofuran-2-yl-6-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.05,13.07,12.023,30.024,29]triaconta-2(18),3,5(13),7,9,11,14,16,19,21,23(30),24(29),25,27-tetradecaene
CID 134434013
32-oxa-1,5-diazadodecacyclo[22.17.1.15,16.02,23.04,21.06,15.07,12.028,42.029,41.031,39.033,38.020,43]tritetraconta-2(23),3,6(15),7,9,11,13,16(43),17,19,21,24(42),25,27,29(41),30,33,35,37,39-icosaene
CID 162480265
9,31-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,10,12,14,16,19(46),20,22,25,28(40),29,32,34,36,38,41(45),42-henicosaene;10,32-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene;14,36-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.08,13.028,40.029,37.030,35.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7(15),8,10,12,16,19(46),20,22,25,28(40),29(37),30,32,34,38,41(45),42-henicosaene;15,37-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.09,14.028,40.030,38.031,36.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9,11,13,16,19,21,23(46),25,28(40),29,31,33,35,38,41,43-henicosaene;16,38-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),10,12,14,19,21,23(46),25,28(40),29,31(39),32,34,36,41,43-henicosaene
CID 157361153
31-oxa-1,5-diazadodecacyclo[22.17.1.15,16.02,23.04,21.06,15.09,14.028,42.029,41.030,38.032,37.020,43]tritetraconta-2(23),3,6(15),7,9,11,13,16,18,20(43),21,24(42),25,27,29(41),30(38),32,34,36,39-icosaene
CID 162480140
18-(3H-dibenzofuran-3-id-4-yl)-19-methyl-1,17,19-triazahexacyclo[10.9.1.02,7.08,22.013,21.016,20]docosa-2,4,6,8(22),9,11,13(21),14,16(20),17-decaene;iridium;5-methyl-2-phenylpyridine
CID 176796444
CID 159982990
CID 159982990
10-(8,30-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetraconta-1(44),2(26),3,6(18),7(15),9(14),10,12,16,19(46),20,22,24,28(40),29(37),31,33,35,38,41(45),42-henicosaen-11-yl)-3,25-di(propan-2-yl)-13,35-dioxa-1,23-diazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.07,12.017,22.028,36.029,34.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),7(12),8,10,15,17,19,21,25,27(45),28(36),29,31,33,37,39,41,43-henicosaene
CID 167295461
3,25-diphenyl-8,30-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7(15),9,11,13,16,19(46),20,22,25,28(40),29(37),31,33,35,38,41(45),42-henicosaene;3,25-diphenyl-9,31-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,10,12,14,16,19(46),20,22,25,28(40),29,32,34,36,38,41(45),42-henicosaene;3,25-diphenyl-14,36-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.08,13.028,40.029,37.030,35.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7(15),8,10,12,16,19(46),20,22,25,28(40),29(37),30,32,34,38,41(45),42-henicosaene;3,25-diphenyl-15,37-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.09,14.028,40.030,38.031,36.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9,11,13,16,19(46),20,22,25,28(40),29,31,33,35,38,41(45),42-henicosaene;3,25-diphenyl-16,38-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene
CID 161222041
[4-(4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaen-17-yl)phenyl]-trimethylsilane
CID 140863260
8-(3H-dibenzofuran-3-id-4-yl)-7-methyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene;iridium;5-methyl-2-phenylpyridine
CID 176796365
8-N-dibenzofuran-4-yl-23-N-(3-methyldibenzofuran-4-yl)-8-N,23-N-bis(2-methylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine
CID 138745531
4,23-dioxa-1,20-diazaundecacyclo[19.17.1.12,13.03,11.05,10.014,19.022,30.024,29.032,39.033,38.020,40]tetraconta-2(40),3(11),5,7,9,12,14,16,18,21(39),22(30),24,26,28,31,33,35,37-octadecaene
CID 171595148

Frequently Asked Questions

What is the IUPAC name of CID 163615864?
The IUPAC name of CID 163615864 (CID 163615864) is not available.
What is the SMILES notation for CID 163615864?
The canonical SMILES for CID 163615864 is [U+2].[c-]1ccccc1-c1[c-]c2c(cc1)c1cccc3c4cc5c(cc4n2c13)c1cccc2c3ccc4c6ccccc6oc4c3n5c12.
What is the InChIKey of CID 163615864?
The InChIKey is RDZUYTSMDLCBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H20N2O.U/c1-2-8-23(9-3-1)24-16-17-25-27-11-6-13-29-33-22-37-34(21-36(33)43(39(27)29)35(25)20-24)30-14-7-12-28-31-18-19-32-26-10-4-5-15-38(26)45-42(32)41(31)44(37)40(28)30;/h1-8,10-19,21-22H;/q-2;+2.
What are the key properties of CID 163615864?
CID 163615864 has a molecular weight of 806.66 g/mol, XLogP of 11.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163615864 is sourced from PubChem (CID 163615864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).