5,38-diazaheptadecacyclo[36.28.1.15,30.02,37.04,35.06,29.08,27.09,14.015,20.021,26.039,62.041,60.042,47.048,53.054,59.063,67.034,68]octahexaconta-1(66),2,4(35),6(29),7,9,11,13,15,17,19,21,23,25,27,30(68),31,33,36,39(62),40,42,44,46,48,50,52,54,56,58,60,63(67),64-tritriacontaene

C66H36N2 — CID 170210969

IUPAC5,38-diazaheptadecacyclo[36.28.1.15,30.02,37.04,35.06,29.08,27.09,14.015,20.021,26.039,62.041,60.042,47.048,53.054,59.063,67.034,68]octahexaconta-1(66),2,4(35),6(29),7,9,11,13,15,17,19,21,23,25,27,30(68),31,33,36,39(62),40,42,44,46,48,50,52,54,56,58,60,63(67),64-tritriacontaene
SMILESc1ccc2c(c1)-c1ccccc1-c1cc3c4cccc5c6cc7c(cc6n(c3cc1-c1ccccc1-2)c45)c1cccc2c3cc4c(cc3n7c21)-c1ccccc1-c1ccccc1-c1ccccc1-4
InChIInChI=1S/C66H36N2/c1-3-17-39-37(15-1)41-19-5-9-23-45(41)53-31-57-49-27-13-29-51-59-36-64-60(35-63(59)67(65(49)51)61(57)33-55(53)47-25-11-7-21-43(39)47)52-30-14-28-50-58-32-54-46-24-10-6-20-42(46)38-16-2-4-18-40(38)44-22-8-12-26-48(44)56(54)34-62(58)68(64)66(50)52/h1-36H/b41-37-,42-38-,43-39-,44-40-,53-45-,54-46-,55-47-,56-48-
InChIKeyJLRBYGLWVQRDOI-LLFZMBRISA-N
MW857.03 g/mol
LogP17.95
Rot. Bonds

About 5,38-diazaheptadecacyclo[36.28.1.15,30.02,37.04,35.06,29.08,27.09,14.015,20.021,26.039,62.041,60.042,47.048,53.054,59.063,67.034,68]octahexaconta-1(66),2,4(35),6(29),7,9,11,13,15,17,19,21,23,25,27,30(68),31,33,36,39(62),40,42,44,46,48,50,52,54,56,58,60,63(67),64-tritriacontaene

5,38-diazaheptadecacyclo[36.28.1.15,30.02,37.04,35.06,29.08,27.09,14.015,20.021,26.039,62.041,60.042,47.048,53.054,59.063,67.034,68]octahexaconta-1(66),2,4(35),6(29),7,9,11,13,15,17,19,21,23,25,27,30(68),31,33,36,39(62),40,42,44,46,48,50,52,54,56,58,60,63(67),64-tritriacontaene (PubChem CID 170210969) has the molecular formula C66H36N2 and a molecular weight of 857.03 g/mol. Its IUPAC name is 5,38-diazaheptadecacyclo[36.28.1.15,30.02,37.04,35.06,29.08,27.09,14.015,20.021,26.039,62.041,60.042,47.048,53.054,59.063,67.034,68]octahexaconta-1(66),2,4(35),6(29),7,9,11,13,15,17,19,21,23,25,27,30(68),31,33,36,39(62),40,42,44,46,48,50,52,54,56,58,60,63(67),64-tritriacontaene.

Molecular Properties

Compound Name5,38-diazaheptadecacyclo[36.28.1.15,30.02,37.04,35.06,29.08,27.09,14.015,20.021,26.039,62.041,60.042,47.048,53.054,59.063,67.034,68]octahexaconta-1(66),2,4(35),6(29),7,9,11,13,15,17,19,21,23,25,27,30(68),31,33,36,39(62),40,42,44,46,48,50,52,54,56,58,60,63(67),64-tritriacontaene
PubChem CID170210969
Molecular FormulaC66H36N2
Molecular Weight857.03 g/mol
Exact Mass856.29
IUPAC Name5,38-diazaheptadecacyclo[36.28.1.15,30.02,37.04,35.06,29.08,27.09,14.015,20.021,26.039,62.041,60.042,47.048,53.054,59.063,67.034,68]octahexaconta-1(66),2,4(35),6(29),7,9,11,13,15,17,19,21,23,25,27,30(68),31,33,36,39(62),40,42,44,46,48,50,52,54,56,58,60,63(67),64-tritriacontaene
SMILESc1ccc2c(c1)-c1ccccc1-c1cc3c4cccc5c6cc7c(cc6n(c3cc1-c1ccccc1-2)c45)c1cccc2c3cc4c(cc3n7c21)-c1ccccc1-c1ccccc1-c1ccccc1-4
InChIInChI=1S/C66H36N2/c1-3-17-39-37(15-1)41-19-5-9-23-45(41)53-31-57-49-27-13-29-51-59-36-64-60(35-63(59)67(65(49)51)61(57)33-55(53)47-25-11-7-21-43(39)47)52-30-14-28-50-58-32-54-46-24-10-6-20-42(46)38-16-2-4-18-40(38)44-22-8-12-26-48(44)56(54)34-62(58)68(64)66(50)52/h1-36H/b41-37-,42-38-,43-39-,44-40-,53-45-,54-46-,55-47-,56-48-
InChIKeyJLRBYGLWVQRDOI-LLFZMBRISA-N
XLogP17.95
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.03
LogP ≤ 517.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,38-diazaheptadecacyclo[36.28.1.15,30.02,37.04,35.06,29.08,27.09,14.015,20.021,26.039,62.041,60.042,47.048,53.054,59.063,67.034,68]octahexaconta-1(66),2,4(35),6(29),7,9,11,13,15,17,19,21,23,25,27,30(68),31,33,36,39(62),40,42,44,46,48,50,52,54,56,58,60,63(67),64-tritriacontaene with MolForge

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Related Compounds

1-azapentadecacyclo[32.28.1.02,29.04,27.06,25.07,12.013,18.019,24.030,63.035,62.037,60.039,58.040,45.046,51.052,57]trihexaconta-2(29),3,5,7,9,11,13,15,17,19,21,23,25,27,30(63),31,33,35(62),36,38,40,42,44,46,48,50,52,54,56,58,60-hentriacontaene
CID 170211005
11,11,23,23-tetramethyl-1-azanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.022,30.024,29]tritriaconta-2,4(12),5,7,9,13,15(33),16,18,20,22(30),24,26,28,31-pentadecaene
CID 146376476
11-[2-(2-carbazol-9-ylphenyl)phenyl]-1,11-diazanonacyclo[25.10.1.02,14.04,12.05,10.015,20.021,26.031,38.032,37]octatriaconta-2,4(12),5,7,9,13,15,17,19,21,23,25,27(38),28,30,32,34,36-octadecaene
CID 168811672
2,18-diazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(32),3,5,7,9,11,13(34),14,16,19,21,23,25,27,29(33),30-hexadecaene
CID 171595191
9,31-dimethyl-5,9,27,31-tetrazatridecacyclo[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;15,37-dimethyl-5,15,27,37-tetrazatridecacyclo[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
CID 165036844
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
16-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2,4,6,8,10,13(18),14,16,19,21-undecaene
CID 155312222
1,5-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.025,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10,13,15,17(34),18,21(33),22,24,27,29,31-pentadecaene-12,26-dione
CID 168832329
14,14,36,36-tetramethyl-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
CID 138745246
1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,6,7,9,12,14,16(27),17,19,21,23,25-tetradecaene
CID 154935200
16,38-dimethyl-5,16,27,38-tetrazatridecacyclo[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 146497438
5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 166737595

Frequently Asked Questions

What is the IUPAC name of 5,38-diazaheptadecacyclo[36.28.1.15,30.02,37.04,35.06,29.08,27.09,14.015,20.021,26.039,62.041,60.042,47.048,53.054,59.063,67.034,68]octahexaconta-1(66),2,4(35),6(29),7,9,11,13,15,17,19,21,23,25,27,30(68),31,33,36,39(62),40,42,44,46,48,50,52,54,56,58,60,63(67),64-tritriacontaene?
The IUPAC name of 5,38-diazaheptadecacyclo[36.28.1.15,30.02,37.04,35.06,29.08,27.09,14.015,20.021,26.039,62.041,60.042,47.048,53.054,59.063,67.034,68]octahexaconta-1(66),2,4(35),6(29),7,9,11,13,15,17,19,21,23,25,27,30(68),31,33,36,39(62),40,42,44,46,48,50,52,54,56,58,60,63(67),64-tritriacontaene (CID 170210969) is 5,38-diazaheptadecacyclo[36.28.1.15,30.02,37.04,35.06,29.08,27.09,14.015,20.021,26.039,62.041,60.042,47.048,53.054,59.063,67.034,68]octahexaconta-1(66),2,4(35),6(29),7,9,11,13,15,17,19,21,23,25,27,30(68),31,33,36,39(62),40,42,44,46,48,50,52,54,56,58,60,63(67),64-tritriacontaene.
What is the SMILES notation for 5,38-diazaheptadecacyclo[36.28.1.15,30.02,37.04,35.06,29.08,27.09,14.015,20.021,26.039,62.041,60.042,47.048,53.054,59.063,67.034,68]octahexaconta-1(66),2,4(35),6(29),7,9,11,13,15,17,19,21,23,25,27,30(68),31,33,36,39(62),40,42,44,46,48,50,52,54,56,58,60,63(67),64-tritriacontaene?
The canonical SMILES for 5,38-diazaheptadecacyclo[36.28.1.15,30.02,37.04,35.06,29.08,27.09,14.015,20.021,26.039,62.041,60.042,47.048,53.054,59.063,67.034,68]octahexaconta-1(66),2,4(35),6(29),7,9,11,13,15,17,19,21,23,25,27,30(68),31,33,36,39(62),40,42,44,46,48,50,52,54,56,58,60,63(67),64-tritriacontaene is c1ccc2c(c1)-c1ccccc1-c1cc3c4cccc5c6cc7c(cc6n(c3cc1-c1ccccc1-2)c45)c1cccc2c3cc4c(cc3n7c21)-c1ccccc1-c1ccccc1-c1ccccc1-4.
What is the InChIKey of 5,38-diazaheptadecacyclo[36.28.1.15,30.02,37.04,35.06,29.08,27.09,14.015,20.021,26.039,62.041,60.042,47.048,53.054,59.063,67.034,68]octahexaconta-1(66),2,4(35),6(29),7,9,11,13,15,17,19,21,23,25,27,30(68),31,33,36,39(62),40,42,44,46,48,50,52,54,56,58,60,63(67),64-tritriacontaene?
The InChIKey is JLRBYGLWVQRDOI-LLFZMBRISA-N. The full InChI is InChI=1S/C66H36N2/c1-3-17-39-37(15-1)41-19-5-9-23-45(41)53-31-57-49-27-13-29-51-59-36-64-60(35-63(59)67(65(49)51)61(57)33-55(53)47-25-11-7-21-43(39)47)52-30-14-28-50-58-32-54-46-24-10-6-20-42(46)38-16-2-4-18-40(38)44-22-8-12-26-48(44)56(54)34-62(58)68(64)66(50)52/h1-36H/b41-37-,42-38-,43-39-,44-40-,53-45-,54-46-,55-47-,56-48-.
What are the key properties of 5,38-diazaheptadecacyclo[36.28.1.15,30.02,37.04,35.06,29.08,27.09,14.015,20.021,26.039,62.041,60.042,47.048,53.054,59.063,67.034,68]octahexaconta-1(66),2,4(35),6(29),7,9,11,13,15,17,19,21,23,25,27,30(68),31,33,36,39(62),40,42,44,46,48,50,52,54,56,58,60,63(67),64-tritriacontaene?
5,38-diazaheptadecacyclo[36.28.1.15,30.02,37.04,35.06,29.08,27.09,14.015,20.021,26.039,62.041,60.042,47.048,53.054,59.063,67.034,68]octahexaconta-1(66),2,4(35),6(29),7,9,11,13,15,17,19,21,23,25,27,30(68),31,33,36,39(62),40,42,44,46,48,50,52,54,56,58,60,63(67),64-tritriacontaene has a molecular weight of 857.03 g/mol, XLogP of 17.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,38-diazaheptadecacyclo[36.28.1.15,30.02,37.04,35.06,29.08,27.09,14.015,20.021,26.039,62.041,60.042,47.048,53.054,59.063,67.034,68]octahexaconta-1(66),2,4(35),6(29),7,9,11,13,15,17,19,21,23,25,27,30(68),31,33,36,39(62),40,42,44,46,48,50,52,54,56,58,60,63(67),64-tritriacontaene is sourced from PubChem (CID 170210969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).