12-(10,32-dimethyl-5,10,27,32-tetrazatridecacyclo[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(16),12,14,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaen-13-yl)-7,29-dimethyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),8,10,12,15,17,19,21,25,27,30,32,34,36,38(45),39,41,43-henicosaene

C88H50N8 — CID 166881237

IUPAC12-(10,32-dimethyl-5,10,27,32-tetrazatridecacyclo[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(16),12,14,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaen-13-yl)-7,29-dimethyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),8,10,12,15,17,19,21,25,27,30,32,34,36,38(45),39,41,43-henicosaene
SMILESCn1c2ccccc2c2c3c4cccc5c6cc7c(cc6n(c3ccc21)c54)c1cccc2c3c4c5ccc(-c6cccc8c6c6cc9c%10ccccc%10n%10c%11cc%12c%13c%14c(cc%15c%16ccccc%16n(c%12cc%11c(c6n8C)c9%10)c%15%13)c6ccccc6n%14C)cc5n(C)c4ccc3n7c12
InChIInChI=1S/C88H50N8/c1-89-63-26-10-8-19-50(63)77-67(89)32-34-69-79(77)52-23-13-21-48-54-40-73-55(39-72(54)95(69)83(48)52)49-22-14-24-53-80-70(96(73)84(49)53)35-33-68-78(80)51-31-30-43(36-71(51)90(68)2)44-20-15-29-66-76(44)61-38-58-47-18-7-12-28-65(47)94-75-41-59-74(42-60(75)82(88(58)94)86(61)92(66)4)93-64-27-11-6-17-46(64)57-37-56-45-16-5-9-25-62(45)91(3)85(56)81(59)87(57)93/h5-42H,1-4H3
InChIKeyXRTLEEZGHLWSJY-UHFFFAOYSA-N
MW1219.42 g/mol
LogP22.53
Rot. Bonds1

About 12-(10,32-dimethyl-5,10,27,32-tetrazatridecacyclo[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(16),12,14,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaen-13-yl)-7,29-dimethyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),8,10,12,15,17,19,21,25,27,30,32,34,36,38(45),39,41,43-henicosaene

12-(10,32-dimethyl-5,10,27,32-tetrazatridecacyclo[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(16),12,14,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaen-13-yl)-7,29-dimethyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),8,10,12,15,17,19,21,25,27,30,32,34,36,38(45),39,41,43-henicosaene (PubChem CID 166881237) has the molecular formula C88H50N8 and a molecular weight of 1219.42 g/mol. Its IUPAC name is 12-(10,32-dimethyl-5,10,27,32-tetrazatridecacyclo[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(16),12,14,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaen-13-yl)-7,29-dimethyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),8,10,12,15,17,19,21,25,27,30,32,34,36,38(45),39,41,43-henicosaene.

Molecular Properties

Compound Name12-(10,32-dimethyl-5,10,27,32-tetrazatridecacyclo[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(16),12,14,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaen-13-yl)-7,29-dimethyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),8,10,12,15,17,19,21,25,27,30,32,34,36,38(45),39,41,43-henicosaene
PubChem CID166881237
Molecular FormulaC88H50N8
Molecular Weight1219.42 g/mol
Exact Mass1218.42
IUPAC Name12-(10,32-dimethyl-5,10,27,32-tetrazatridecacyclo[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(16),12,14,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaen-13-yl)-7,29-dimethyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),8,10,12,15,17,19,21,25,27,30,32,34,36,38(45),39,41,43-henicosaene
SMILESCn1c2ccccc2c2c3c4cccc5c6cc7c(cc6n(c3ccc21)c54)c1cccc2c3c4c5ccc(-c6cccc8c6c6cc9c%10ccccc%10n%10c%11cc%12c%13c%14c(cc%15c%16ccccc%16n(c%12cc%11c(c6n8C)c9%10)c%15%13)c6ccccc6n%14C)cc5n(C)c4ccc3n7c12
InChIInChI=1S/C88H50N8/c1-89-63-26-10-8-19-50(63)77-67(89)32-34-69-79(77)52-23-13-21-48-54-40-73-55(39-72(54)95(69)83(48)52)49-22-14-24-53-80-70(96(73)84(49)53)35-33-68-78(80)51-31-30-43(36-71(51)90(68)2)44-20-15-29-66-76(44)61-38-58-47-18-7-12-28-65(47)94-75-41-59-74(42-60(75)82(88(58)94)86(61)92(66)4)93-64-27-11-6-17-46(64)57-37-56-45-16-5-9-25-62(45)91(3)85(56)81(59)87(57)93/h5-42H,1-4H3
InChIKeyXRTLEEZGHLWSJY-UHFFFAOYSA-N
XLogP22.53
TPSA37.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.42
LogP ≤ 522.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-(10,32-dimethyl-5,10,27,32-tetrazatridecacyclo[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(16),12,14,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaen-13-yl)-7,29-dimethyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),8,10,12,15,17,19,21,25,27,30,32,34,36,38(45),39,41,43-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(10,32-dimethyl-5,10,27,32-tetrazatridecacyclo[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(16),12,14,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaen-13-yl)-7,29-dimethyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),8,10,12,15,17,19,21,25,27,30,32,34,36,38(45),39,41,43-henicosaene?
The IUPAC name of 12-(10,32-dimethyl-5,10,27,32-tetrazatridecacyclo[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(16),12,14,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaen-13-yl)-7,29-dimethyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),8,10,12,15,17,19,21,25,27,30,32,34,36,38(45),39,41,43-henicosaene (CID 166881237) is 12-(10,32-dimethyl-5,10,27,32-tetrazatridecacyclo[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(16),12,14,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaen-13-yl)-7,29-dimethyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),8,10,12,15,17,19,21,25,27,30,32,34,36,38(45),39,41,43-henicosaene.
What is the SMILES notation for 12-(10,32-dimethyl-5,10,27,32-tetrazatridecacyclo[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(16),12,14,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaen-13-yl)-7,29-dimethyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),8,10,12,15,17,19,21,25,27,30,32,34,36,38(45),39,41,43-henicosaene?
The canonical SMILES for 12-(10,32-dimethyl-5,10,27,32-tetrazatridecacyclo[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(16),12,14,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaen-13-yl)-7,29-dimethyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),8,10,12,15,17,19,21,25,27,30,32,34,36,38(45),39,41,43-henicosaene is Cn1c2ccccc2c2c3c4cccc5c6cc7c(cc6n(c3ccc21)c54)c1cccc2c3c4c5ccc(-c6cccc8c6c6cc9c%10ccccc%10n%10c%11cc%12c%13c%14c(cc%15c%16ccccc%16n(c%12cc%11c(c6n8C)c9%10)c%15%13)c6ccccc6n%14C)cc5n(C)c4ccc3n7c12.
What is the InChIKey of 12-(10,32-dimethyl-5,10,27,32-tetrazatridecacyclo[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(16),12,14,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaen-13-yl)-7,29-dimethyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),8,10,12,15,17,19,21,25,27,30,32,34,36,38(45),39,41,43-henicosaene?
The InChIKey is XRTLEEZGHLWSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H50N8/c1-89-63-26-10-8-19-50(63)77-67(89)32-34-69-79(77)52-23-13-21-48-54-40-73-55(39-72(54)95(69)83(48)52)49-22-14-24-53-80-70(96(73)84(49)53)35-33-68-78(80)51-31-30-43(36-71(51)90(68)2)44-20-15-29-66-76(44)61-38-58-47-18-7-12-28-65(47)94-75-41-59-74(42-60(75)82(88(58)94)86(61)92(66)4)93-64-27-11-6-17-46(64)57-37-56-45-16-5-9-25-62(45)91(3)85(56)81(59)87(57)93/h5-42H,1-4H3.
What are the key properties of 12-(10,32-dimethyl-5,10,27,32-tetrazatridecacyclo[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(16),12,14,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaen-13-yl)-7,29-dimethyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),8,10,12,15,17,19,21,25,27,30,32,34,36,38(45),39,41,43-henicosaene?
12-(10,32-dimethyl-5,10,27,32-tetrazatridecacyclo[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(16),12,14,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaen-13-yl)-7,29-dimethyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),8,10,12,15,17,19,21,25,27,30,32,34,36,38(45),39,41,43-henicosaene has a molecular weight of 1219.42 g/mol, XLogP of 22.53, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(10,32-dimethyl-5,10,27,32-tetrazatridecacyclo[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(16),12,14,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaen-13-yl)-7,29-dimethyl-1,7,23,29-tetrazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),8,10,12,15,17,19,21,25,27,30,32,34,36,38(45),39,41,43-henicosaene is sourced from PubChem (CID 166881237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).