14,36-diphenyl-3,18-di(propan-2-yl)-5,20,36-triazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.029,37.030,35.016,39]nonatriaconta-1(37),2(19),3,6,8,10,12(39),13,15,17,21,23,25,27(38),28,30,32,34-octadecaene

C54H39N3 — CID 170940428

IUPAC14,36-diphenyl-3,18-di(propan-2-yl)-5,20,36-triazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.029,37.030,35.016,39]nonatriaconta-1(37),2(19),3,6,8,10,12(39),13,15,17,21,23,25,27(38),28,30,32,34-octadecaene
SMILESCC(C)c1c2c3c4c(cc5c6ccccc6n(c2c(C(C)C)c2c6cc(-c7ccccc7)cc7c8ccccc8n(c12)c76)c53)c1ccccc1n4-c1ccccc1
InChIInChI=1S/C54H39N3/c1-30(2)45-47-41-28-33(32-17-7-5-8-18-32)27-38-35-21-12-15-25-43(35)56(50(38)41)53(47)46(31(3)4)48-49-51-39(29-40-37-23-13-16-26-44(37)57(52(40)49)54(45)48)36-22-11-14-24-42(36)55(51)34-19-9-6-10-20-34/h5-31H,1-4H3
InChIKeyZGFOEBLUPDVFCI-UHFFFAOYSA-N
MW729.93 g/mol
LogP15.00
Rot. Bonds4

About 14,36-diphenyl-3,18-di(propan-2-yl)-5,20,36-triazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.029,37.030,35.016,39]nonatriaconta-1(37),2(19),3,6,8,10,12(39),13,15,17,21,23,25,27(38),28,30,32,34-octadecaene

14,36-diphenyl-3,18-di(propan-2-yl)-5,20,36-triazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.029,37.030,35.016,39]nonatriaconta-1(37),2(19),3,6,8,10,12(39),13,15,17,21,23,25,27(38),28,30,32,34-octadecaene (PubChem CID 170940428) has the molecular formula C54H39N3 and a molecular weight of 729.93 g/mol. Its IUPAC name is 14,36-diphenyl-3,18-di(propan-2-yl)-5,20,36-triazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.029,37.030,35.016,39]nonatriaconta-1(37),2(19),3,6,8,10,12(39),13,15,17,21,23,25,27(38),28,30,32,34-octadecaene.

Molecular Properties

Compound Name14,36-diphenyl-3,18-di(propan-2-yl)-5,20,36-triazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.029,37.030,35.016,39]nonatriaconta-1(37),2(19),3,6,8,10,12(39),13,15,17,21,23,25,27(38),28,30,32,34-octadecaene
PubChem CID170940428
Molecular FormulaC54H39N3
Molecular Weight729.93 g/mol
Exact Mass729.31
IUPAC Name14,36-diphenyl-3,18-di(propan-2-yl)-5,20,36-triazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.029,37.030,35.016,39]nonatriaconta-1(37),2(19),3,6,8,10,12(39),13,15,17,21,23,25,27(38),28,30,32,34-octadecaene
SMILESCC(C)c1c2c3c4c(cc5c6ccccc6n(c2c(C(C)C)c2c6cc(-c7ccccc7)cc7c8ccccc8n(c12)c76)c53)c1ccccc1n4-c1ccccc1
InChIInChI=1S/C54H39N3/c1-30(2)45-47-41-28-33(32-17-7-5-8-18-32)27-38-35-21-12-15-25-43(35)56(50(38)41)53(47)46(31(3)4)48-49-51-39(29-40-37-23-13-16-26-44(37)57(52(40)49)54(45)48)36-22-11-14-24-42(36)55(51)34-19-9-6-10-20-34/h5-31H,1-4H3
InChIKeyZGFOEBLUPDVFCI-UHFFFAOYSA-N
XLogP15.00
TPSA13.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.93
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 14,36-diphenyl-3,18-di(propan-2-yl)-5,20,36-triazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.029,37.030,35.016,39]nonatriaconta-1(37),2(19),3,6,8,10,12(39),13,15,17,21,23,25,27(38),28,30,32,34-octadecaene with MolForge

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Related Compounds

7,29-diphenyl-3,25-di(propan-2-yl)-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(26),3,5,8,10,12,14,16(46),17,19,21,24,27,30,32,34,36,38(45),39,41,43-henicosaene;13,35-diphenyl-3,25-di(propan-2-yl)-1,13,23,35-tetrazatridecacyclo[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(26),3,5(46),6(14),7,9,11,15,17,19,21,24,27(45),28(36),29,31,33,37,39,41,43-henicosaene;14,36-diphenyl-3,25-di(propan-2-yl)-5,14,27,36-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6,8,10,12,15,17,19,21,23(46),25,28,30,32,34,37,39,41,43-henicosaene;20,42-diphenyl-3,25-di(propan-2-yl)-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2,4(24),6,8,10,12(46),13(21),14,16,18,22,25,28,30,32,34(45),35(43),36,38,40-henicosaene;8,30-diphenyl-5,8,27,30-tetrazatridecacyclo[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
CID 162207258
CID 170940427
CID 170940427
3,25-dimethyl-14,36-diphenyl-5,14,27,36-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6,8,10,12,15,17,19,21,23(46),25,28,30,32,34,37,39,41,43-henicosaene
CID 162500997
17-(3,5-diphenylphenyl)-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene
CID 163723799
10-(9-phenylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118517626
14,36-diphenyl-3,25-di(propan-2-yl)-5,14,27,36-tetrazatridecacyclo[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 146512287
5-[4-(4-phenylphenyl)phenyl]-1,5-diazaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.023,30.024,29]triaconta-2(18),3(15),4(12),6,8,10,13,16,19,21,23(30),24,26,28-tetradecaene
CID 163529710
1,3-bis(3,5-diphenylphenyl)-9-phenylcarbazole
CID 160788442
10-phenyl-4-[9-(9-phenylcarbazol-3-yl)carbazol-3-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 118422809
3,7,25,29-tetraphenyl-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(26),3,5,8,10,12,14,16(46),17,19,21,24,27,30,32,34,36,38(45),39,41,43-henicosaene;3,10,25,32-tetraphenyl-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(44),2,4(24),6(18),7,9(17),11,13,15,19(46),20,22,25,28(40),29,31(39),33,35,37,41(45),42-henicosaene;3,13,25,35-tetraphenyl-1,13,23,35-tetrazatridecacyclo[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(26),3,5(46),6(14),7,9,11,15,17,19,21,24,27(45),28(36),29,31,33,37,39,41,43-henicosaene;3,14,25,36-tetraphenyl-5,14,27,36-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6,8,10,12,15,17,19,21,23(46),25,28,30,32,34,37,39,41,43-henicosaene;3,20,25,42-tetraphenyl-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2,4(24),6,8,10,12(46),13(21),14,16,18,22,25,28,30,32,34(45),35(43),36,38,40-henicosaene
CID 157150916
5,10-diphenyl-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 162740169
10-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118186364

Frequently Asked Questions

What is the IUPAC name of 14,36-diphenyl-3,18-di(propan-2-yl)-5,20,36-triazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.029,37.030,35.016,39]nonatriaconta-1(37),2(19),3,6,8,10,12(39),13,15,17,21,23,25,27(38),28,30,32,34-octadecaene?
The IUPAC name of 14,36-diphenyl-3,18-di(propan-2-yl)-5,20,36-triazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.029,37.030,35.016,39]nonatriaconta-1(37),2(19),3,6,8,10,12(39),13,15,17,21,23,25,27(38),28,30,32,34-octadecaene (CID 170940428) is 14,36-diphenyl-3,18-di(propan-2-yl)-5,20,36-triazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.029,37.030,35.016,39]nonatriaconta-1(37),2(19),3,6,8,10,12(39),13,15,17,21,23,25,27(38),28,30,32,34-octadecaene.
What is the SMILES notation for 14,36-diphenyl-3,18-di(propan-2-yl)-5,20,36-triazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.029,37.030,35.016,39]nonatriaconta-1(37),2(19),3,6,8,10,12(39),13,15,17,21,23,25,27(38),28,30,32,34-octadecaene?
The canonical SMILES for 14,36-diphenyl-3,18-di(propan-2-yl)-5,20,36-triazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.029,37.030,35.016,39]nonatriaconta-1(37),2(19),3,6,8,10,12(39),13,15,17,21,23,25,27(38),28,30,32,34-octadecaene is CC(C)c1c2c3c4c(cc5c6ccccc6n(c2c(C(C)C)c2c6cc(-c7ccccc7)cc7c8ccccc8n(c12)c76)c53)c1ccccc1n4-c1ccccc1.
What is the InChIKey of 14,36-diphenyl-3,18-di(propan-2-yl)-5,20,36-triazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.029,37.030,35.016,39]nonatriaconta-1(37),2(19),3,6,8,10,12(39),13,15,17,21,23,25,27(38),28,30,32,34-octadecaene?
The InChIKey is ZGFOEBLUPDVFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N3/c1-30(2)45-47-41-28-33(32-17-7-5-8-18-32)27-38-35-21-12-15-25-43(35)56(50(38)41)53(47)46(31(3)4)48-49-51-39(29-40-37-23-13-16-26-44(37)57(52(40)49)54(45)48)36-22-11-14-24-42(36)55(51)34-19-9-6-10-20-34/h5-31H,1-4H3.
What are the key properties of 14,36-diphenyl-3,18-di(propan-2-yl)-5,20,36-triazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.029,37.030,35.016,39]nonatriaconta-1(37),2(19),3,6,8,10,12(39),13,15,17,21,23,25,27(38),28,30,32,34-octadecaene?
14,36-diphenyl-3,18-di(propan-2-yl)-5,20,36-triazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.029,37.030,35.016,39]nonatriaconta-1(37),2(19),3,6,8,10,12(39),13,15,17,21,23,25,27(38),28,30,32,34-octadecaene has a molecular weight of 729.93 g/mol, XLogP of 15.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14,36-diphenyl-3,18-di(propan-2-yl)-5,20,36-triazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.029,37.030,35.016,39]nonatriaconta-1(37),2(19),3,6,8,10,12(39),13,15,17,21,23,25,27(38),28,30,32,34-octadecaene is sourced from PubChem (CID 170940428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).