12,12-diphenyl-15,25-diazaundecacyclo[20.15.1.125,32.02,14.05,13.06,11.015,38.016,21.024,37.026,31.036,39]nonatriaconta-1(38),2(14),3,5(13),6,8,10,16,18,20,22,24(37),26,28,30,32(39),33,35-octadecaene

C49H28N2 — CID 138745082

IUPAC12,12-diphenyl-15,25-diazaundecacyclo[20.15.1.125,32.02,14.05,13.06,11.015,38.016,21.024,37.026,31.036,39]nonatriaconta-1(38),2(14),3,5(13),6,8,10,16,18,20,22,24(37),26,28,30,32(39),33,35-octadecaene
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccc4c5c6c7cccc8c9ccccc9n(c6cc6c9ccccc9n(c4c32)c65)c87)cc1
InChIInChI=1S/C49H28N2/c1-3-14-29(15-4-1)49(30-16-5-2-6-17-30)39-23-10-7-18-31(39)34-26-27-37-44-43-36-22-13-21-35-32-19-8-11-24-40(32)50(46(35)36)42(43)28-38-33-20-9-12-25-41(33)51(47(38)44)48(37)45(34)49/h1-28H
InChIKeyZMASGVXTBVDWOA-UHFFFAOYSA-N
MW644.78 g/mol
LogP12.35
Rot. Bonds2

About 12,12-diphenyl-15,25-diazaundecacyclo[20.15.1.125,32.02,14.05,13.06,11.015,38.016,21.024,37.026,31.036,39]nonatriaconta-1(38),2(14),3,5(13),6,8,10,16,18,20,22,24(37),26,28,30,32(39),33,35-octadecaene

12,12-diphenyl-15,25-diazaundecacyclo[20.15.1.125,32.02,14.05,13.06,11.015,38.016,21.024,37.026,31.036,39]nonatriaconta-1(38),2(14),3,5(13),6,8,10,16,18,20,22,24(37),26,28,30,32(39),33,35-octadecaene (PubChem CID 138745082) has the molecular formula C49H28N2 and a molecular weight of 644.78 g/mol. Its IUPAC name is 12,12-diphenyl-15,25-diazaundecacyclo[20.15.1.125,32.02,14.05,13.06,11.015,38.016,21.024,37.026,31.036,39]nonatriaconta-1(38),2(14),3,5(13),6,8,10,16,18,20,22,24(37),26,28,30,32(39),33,35-octadecaene.

Molecular Properties

Compound Name12,12-diphenyl-15,25-diazaundecacyclo[20.15.1.125,32.02,14.05,13.06,11.015,38.016,21.024,37.026,31.036,39]nonatriaconta-1(38),2(14),3,5(13),6,8,10,16,18,20,22,24(37),26,28,30,32(39),33,35-octadecaene
PubChem CID138745082
Molecular FormulaC49H28N2
Molecular Weight644.78 g/mol
Exact Mass644.23
IUPAC Name12,12-diphenyl-15,25-diazaundecacyclo[20.15.1.125,32.02,14.05,13.06,11.015,38.016,21.024,37.026,31.036,39]nonatriaconta-1(38),2(14),3,5(13),6,8,10,16,18,20,22,24(37),26,28,30,32(39),33,35-octadecaene
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccc4c5c6c7cccc8c9ccccc9n(c6cc6c9ccccc9n(c4c32)c65)c87)cc1
InChIInChI=1S/C49H28N2/c1-3-14-29(15-4-1)49(30-16-5-2-6-17-30)39-23-10-7-18-31(39)34-26-27-37-44-43-36-22-13-21-35-32-19-8-11-24-40(32)50(46(35)36)42(43)28-38-33-20-9-12-25-41(33)51(47(38)44)48(37)45(34)49/h1-28H
InChIKeyZMASGVXTBVDWOA-UHFFFAOYSA-N
XLogP12.35
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12,12-diphenyl-15,25-diazaundecacyclo[20.15.1.125,32.02,14.05,13.06,11.015,38.016,21.024,37.026,31.036,39]nonatriaconta-1(38),2(14),3,5(13),6,8,10,16,18,20,22,24(37),26,28,30,32(39),33,35-octadecaene with MolForge

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Related Compounds

8-(5,5-diphenyl-15,35-diazaundecacyclo[20.15.1.124,28.02,14.04,12.06,11.015,38.016,21.023,36.029,34.035,39]nonatriaconta-1(37),2,4(12),6,8,10,13,16,18,20,22(38),23(36),24,26,28(39),29,31,33-octadecaen-30-yl)-12,12-diphenyl-15,35-diazaundecacyclo[20.15.1.124,28.02,14.05,13.06,11.015,38.016,21.023,36.029,34.035,39]nonatriaconta-1(37),2(14),3,5(13),6(11),7,9,16,18,20,22(38),23(36),24,26,28(39),29,31,33-octadecaene
CID 139323460
10,10-diphenyl-15,35-diazaundecacyclo[20.15.1.124,28.02,14.03,11.04,9.015,38.016,21.023,36.029,34.035,39]nonatriaconta-1(37),2(14),3(11),4,6,8,12,16,18,20,22(38),23(36),24,26,28(39),29,31,33-octadecaene
CID 138745289
4,4-diphenyl-15λ3-ioda-35-azaundecacyclo[20.15.1.124,28.02,14.03,11.05,10.015,38.016,21.023,36.029,34.035,39]nonatriaconta-1(37),2(14),3(11),5,7,9,12,16,18,20,22(38),23(36),24,26,28(39),29,31,33-octadecaene
CID 163424991
6,21-bis(9-phenylfluoren-9-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene
CID 164809530
3,9,9,25,31,31-hexakis-phenyl-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),6,8(16),10,12,14,17,19(46),20,22,25,28,30(38),32,34,36,39,41(45),42-henicosaene;3,10,10,25,32,32-hexakis-phenyl-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(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;3,15,15,25,37,37-hexakis-phenyl-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),6,8(16),9,11,13,17,19(46),20,22,25,28,30(38),31,33,35,39,41(45),42-henicosaene;3,16,16,25,38,38-hexakis-phenyl-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;7,7,29,29-tetraphenyl-1,23-diazatridecacyclo[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(46),6(14),8,10,12,15,17,19,21,24,27(45),28(36),30,32,34,37,39,41,43-henicosaene
CID 159581592
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118180091
spiro[8,27-diazaundecacyclo[25.10.1.18,15.02,26.03,23.05,22.07,20.09,14.028,33.034,38.019,39]nonatriaconta-1(37),2(26),3(23),5(22),6,9,11,13,15(39),16,18,20,24,28,30,32,34(38),35-octadecaene-4,9'-fluorene]
CID 176726901
3,16,16,25,38,38-hexakis-phenyl-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 138745844
6-[8-(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)-10-(9,9-diphenylfluoren-4-yl)anthracen-1-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 155334034
7,7,29,29-tetraphenyl-18-[4-(13,35,35-triphenyl-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),7,9,11,15,17,19,21,25,27(45),28(36),29,31,33,37,39,41,43-henicosaen-13-yl)phenyl]-1,23-diazatridecacyclo[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(46),6(14),8,10,12,15,17,19,21,24,27(45),28(36),30,32,34,37,39,41,43-henicosaene
CID 146263301
12,12-diphenyl-11-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]indeno[2,1-a]carbazole
CID 126580433
9-(29-oxa-10,20-diazaundecacyclo[18.17.1.13,10.02,19.04,9.011,16.021,33.022,30.023,28.034,38.017,39]nonatriaconta-1(37),2(19),3(39),4,6,8,11,13,15,17,21,23,25,27,30,32,34(38),35-octadecaen-31-yl)-4-oxa-15,35-diazaundecacyclo[20.15.1.124,28.02,14.03,11.05,10.015,38.016,21.023,36.029,34.035,39]nonatriaconta-1(37),2(14),3(11),5,7,9,12,16,18,20,22(38),23(36),24,26,28(39),29,31,33-octadecaene
CID 139323453

Frequently Asked Questions

What is the IUPAC name of 12,12-diphenyl-15,25-diazaundecacyclo[20.15.1.125,32.02,14.05,13.06,11.015,38.016,21.024,37.026,31.036,39]nonatriaconta-1(38),2(14),3,5(13),6,8,10,16,18,20,22,24(37),26,28,30,32(39),33,35-octadecaene?
The IUPAC name of 12,12-diphenyl-15,25-diazaundecacyclo[20.15.1.125,32.02,14.05,13.06,11.015,38.016,21.024,37.026,31.036,39]nonatriaconta-1(38),2(14),3,5(13),6,8,10,16,18,20,22,24(37),26,28,30,32(39),33,35-octadecaene (CID 138745082) is 12,12-diphenyl-15,25-diazaundecacyclo[20.15.1.125,32.02,14.05,13.06,11.015,38.016,21.024,37.026,31.036,39]nonatriaconta-1(38),2(14),3,5(13),6,8,10,16,18,20,22,24(37),26,28,30,32(39),33,35-octadecaene.
What is the SMILES notation for 12,12-diphenyl-15,25-diazaundecacyclo[20.15.1.125,32.02,14.05,13.06,11.015,38.016,21.024,37.026,31.036,39]nonatriaconta-1(38),2(14),3,5(13),6,8,10,16,18,20,22,24(37),26,28,30,32(39),33,35-octadecaene?
The canonical SMILES for 12,12-diphenyl-15,25-diazaundecacyclo[20.15.1.125,32.02,14.05,13.06,11.015,38.016,21.024,37.026,31.036,39]nonatriaconta-1(38),2(14),3,5(13),6,8,10,16,18,20,22,24(37),26,28,30,32(39),33,35-octadecaene is c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc4c5c6c7cccc8c9ccccc9n(c6cc6c9ccccc9n(c4c32)c65)c87)cc1.
What is the InChIKey of 12,12-diphenyl-15,25-diazaundecacyclo[20.15.1.125,32.02,14.05,13.06,11.015,38.016,21.024,37.026,31.036,39]nonatriaconta-1(38),2(14),3,5(13),6,8,10,16,18,20,22,24(37),26,28,30,32(39),33,35-octadecaene?
The InChIKey is ZMASGVXTBVDWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N2/c1-3-14-29(15-4-1)49(30-16-5-2-6-17-30)39-23-10-7-18-31(39)34-26-27-37-44-43-36-22-13-21-35-32-19-8-11-24-40(32)50(46(35)36)42(43)28-38-33-20-9-12-25-41(33)51(47(38)44)48(37)45(34)49/h1-28H.
What are the key properties of 12,12-diphenyl-15,25-diazaundecacyclo[20.15.1.125,32.02,14.05,13.06,11.015,38.016,21.024,37.026,31.036,39]nonatriaconta-1(38),2(14),3,5(13),6,8,10,16,18,20,22,24(37),26,28,30,32(39),33,35-octadecaene?
12,12-diphenyl-15,25-diazaundecacyclo[20.15.1.125,32.02,14.05,13.06,11.015,38.016,21.024,37.026,31.036,39]nonatriaconta-1(38),2(14),3,5(13),6,8,10,16,18,20,22,24(37),26,28,30,32(39),33,35-octadecaene has a molecular weight of 644.78 g/mol, XLogP of 12.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-diphenyl-15,25-diazaundecacyclo[20.15.1.125,32.02,14.05,13.06,11.015,38.016,21.024,37.026,31.036,39]nonatriaconta-1(38),2(14),3,5(13),6,8,10,16,18,20,22,24(37),26,28,30,32(39),33,35-octadecaene is sourced from PubChem (CID 138745082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).