9,24-ditert-butyl-9,24-diazaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15,17(25),18,20,22,26(30),27-tetradecaene

C36H32N2 — CID 118133870

IUPAC9,24-ditert-butyl-9,24-diazaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15,17(25),18,20,22,26(30),27-tetradecaene
SMILESCC(C)(C)n1c2ccccc2c2c3ccc4c5c(ccc(cc21)c35)cc1c2ccccc2n(C(C)(C)C)c14
InChIInChI=1S/C36H32N2/c1-35(2,3)37-29-14-10-8-12-24(29)33-25-17-18-26-32-21(15-16-22(31(25)32)20-30(33)37)19-27-23-11-7-9-13-28(23)38(34(26)27)36(4,5)6/h7-20H,1-6H3
InChIKeyKZEQTILGGIXNSW-UHFFFAOYSA-N
MW492.67 g/mol
LogP10.31
Rot. Bonds

About 9,24-ditert-butyl-9,24-diazaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15,17(25),18,20,22,26(30),27-tetradecaene

9,24-ditert-butyl-9,24-diazaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15,17(25),18,20,22,26(30),27-tetradecaene (PubChem CID 118133870) has the molecular formula C36H32N2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 9,24-ditert-butyl-9,24-diazaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15,17(25),18,20,22,26(30),27-tetradecaene.

Molecular Properties

Compound Name9,24-ditert-butyl-9,24-diazaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15,17(25),18,20,22,26(30),27-tetradecaene
PubChem CID118133870
Molecular FormulaC36H32N2
Molecular Weight492.67 g/mol
Exact Mass492.26
IUPAC Name9,24-ditert-butyl-9,24-diazaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15,17(25),18,20,22,26(30),27-tetradecaene
SMILESCC(C)(C)n1c2ccccc2c2c3ccc4c5c(ccc(cc21)c35)cc1c2ccccc2n(C(C)(C)C)c14
InChIInChI=1S/C36H32N2/c1-35(2,3)37-29-14-10-8-12-24(29)33-25-17-18-26-32-21(15-16-22(31(25)32)20-30(33)37)19-27-23-11-7-9-13-28(23)38(34(26)27)36(4,5)6/h7-20H,1-6H3
InChIKeyKZEQTILGGIXNSW-UHFFFAOYSA-N
XLogP10.31
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.67
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,24-ditert-butyl-9,24-diazaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15,17(25),18,20,22,26(30),27-tetradecaene with MolForge

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Related Compounds

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16-carbazol-9-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene
CID 90381333
3,22-diazadodecacyclo[18.18.2.13,10.122,29.02,15.04,9.017,39.021,34.023,28.036,40.014,42.033,41]dotetraconta-1(39),2(15),4,6,8,10(42),11,13,16,18,20(40),21(34),23,25,27,29(41),30,32,35,37-icosaene;14,33-diazadodecacyclo[18.18.2.13,7.122,26.02,15.08,13.017,39.021,34.027,32.036,40.014,42.033,41]dotetraconta-1(39),2(15),3,5,7(42),8,10,12,16,18,20(40),21(34),22,24,26(41),27,29,31,35,37-icosaene;1,8-diazadodecacyclo[30.10.1.18,15.02,31.04,29.05,22.07,20.09,14.023,28.036,43.037,42.019,44]tetratetraconta-2(31),3,5,7(20),9,11,13,15(44),16,18,21,23,25,27,29,32,34,36(43),37,39,41-henicosaene;23,32-diazadodecacyclo[30.10.1.112,16.02,31.03,28.04,9.010,27.011,24.017,22.033,38.039,43.023,44]tetratetraconta-1(42),2(31),3(28),4,6,8,10(27),11(24),12,14,16(44),17,19,21,25,29,33,35,37,39(43),40-henicosaene;1,8-diazaundecacyclo[26.10.1.18,15.02,27.04,25.05,22.07,20.09,14.032,39.033,38.019,40]tetraconta-2(27),3,5,7(20),9,11,13,15(40),16,18,21,23,25,28,30,32(39),33,35,37-nonadecaene;19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene;19,28-diazaundecacyclo[26.10.1.18,12.02,27.04,25.05,22.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3,5,7(20),8,10,12(40),13,15,17,21,23,25,29,31,33,35(39),36-nonadecaene;9,14,24,29-tetratert-butyl-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
CID 160609759
12-tert-butyl-11H-indolo[2,3-a]carbazole
CID 172511802
17,24-diazadecacyclo[22.10.1.16,10.02,23.03,20.05,18.011,16.025,30.031,35.017,36]hexatriaconta-1(34),2(23),3,5(18),6,8,10(36),11,13,15,19,21,25,27,29,31(35),32-heptadecaene
CID 176726685
5-tert-butyl-7H-indolo[2,3-b]carbazole
CID 122593552
5,20-ditert-butyl-9,24-bis(3,5-dimethylphenyl)-9,24-diazaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene
CID 118133910
11-tert-butyl-9-(10-naphthalen-1-ylanthracen-9-yl)benzo[a]carbazole
CID 176777726
N-[4-(9-tert-butylcarbazol-2-yl)phenyl]-1-phenyl-N-(4-phenylphenyl)naphthalen-2-amine
CID 176851039
4-(11-tert-butylbenzo[a]carbazol-8-yl)-7-[1-[6-(4-tert-butylphenyl)triphenylen-2-yl]-2-methylpropan-2-yl]benzo[c]carbazole
CID 175620514
1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,26.028,39.029,38.030,35.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20(39),21,23,25,27,29(38),30,32,34,36-nonadecaene;1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,26.028,39.029,38.031,36.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20(39),21,23,25,27,29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.022,27.028,39.029,38.031,36.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20,22,24,26,28(39),29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.028,39.029,38.030,35.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16(40),17,19,21,24(39),25,27,29(38),30,32,34,36-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.08,13.025,30.032,39.033,38.020,40]tetraconta-2(23),3,6,8,10,12,14,16(40),17,19,21,24(39),25,27,29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.08,13.026,31.032,39.033,38.020,40]tetraconta-2(23),3,6,8,10,12,14,16(40),17,19,21,24,26,28,30,32(39),33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.08,13.028,39.029,38.030,35.020,40]tetraconta-2(23),3,6,8,10,12,14,16(40),17,19,21,24(39),25,27,29(38),30,32,34,36-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.032,39.033,38.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16,18,20(40),21,24(39),25,27,29,31,33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.026,31.032,39.033,38.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16,18,20(40),21,24,26,28,30,32(39),33,35,37-nonadecaene;1,5-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.028,39.029,38.030,35.020,40]tetraconta-2(23),3,6(15),7,9,11,13,16,18,20(40),21,24(39),25,27,29(38),30,32,34,36-nonadecaene
CID 163772543

Frequently Asked Questions

What is the IUPAC name of 9,24-ditert-butyl-9,24-diazaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15,17(25),18,20,22,26(30),27-tetradecaene?
The IUPAC name of 9,24-ditert-butyl-9,24-diazaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15,17(25),18,20,22,26(30),27-tetradecaene (CID 118133870) is 9,24-ditert-butyl-9,24-diazaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15,17(25),18,20,22,26(30),27-tetradecaene.
What is the SMILES notation for 9,24-ditert-butyl-9,24-diazaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15,17(25),18,20,22,26(30),27-tetradecaene?
The canonical SMILES for 9,24-ditert-butyl-9,24-diazaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15,17(25),18,20,22,26(30),27-tetradecaene is CC(C)(C)n1c2ccccc2c2c3ccc4c5c(ccc(cc21)c35)cc1c2ccccc2n(C(C)(C)C)c14.
What is the InChIKey of 9,24-ditert-butyl-9,24-diazaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15,17(25),18,20,22,26(30),27-tetradecaene?
The InChIKey is KZEQTILGGIXNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2/c1-35(2,3)37-29-14-10-8-12-24(29)33-25-17-18-26-32-21(15-16-22(31(25)32)20-30(33)37)19-27-23-11-7-9-13-28(23)38(34(26)27)36(4,5)6/h7-20H,1-6H3.
What are the key properties of 9,24-ditert-butyl-9,24-diazaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15,17(25),18,20,22,26(30),27-tetradecaene?
9,24-ditert-butyl-9,24-diazaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15,17(25),18,20,22,26(30),27-tetradecaene has a molecular weight of 492.67 g/mol, XLogP of 10.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,24-ditert-butyl-9,24-diazaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15,17(25),18,20,22,26(30),27-tetradecaene is sourced from PubChem (CID 118133870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).