6,11,18,23-tetratert-butyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaene

C40H46N2 — CID 171595251

IUPAC6,11,18,23-tetratert-butyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2c1cc(C(C)(C)C)cc2c4cc(C(C)(C)C)ccc4n3c21
InChIInChI=1S/C40H46N2/c1-37(2,3)23-13-15-31-27(17-23)29-19-25(39(7,8)9)21-33-35(29)41(31)34-22-26(40(10,11)12)20-30-28-18-24(38(4,5)6)14-16-32(28)42(33)36(30)34/h13-22H,1-12H3
InChIKeyKHBONBXSCJMCFF-UHFFFAOYSA-N
MW554.82 g/mol
LogP11.43
Rot. Bonds

About 6,11,18,23-tetratert-butyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaene

6,11,18,23-tetratert-butyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaene (PubChem CID 171595251) has the molecular formula C40H46N2 and a molecular weight of 554.82 g/mol. Its IUPAC name is 6,11,18,23-tetratert-butyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaene.

Molecular Properties

Compound Name6,11,18,23-tetratert-butyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaene
PubChem CID171595251
Molecular FormulaC40H46N2
Molecular Weight554.82 g/mol
Exact Mass554.37
IUPAC Name6,11,18,23-tetratert-butyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2c1cc(C(C)(C)C)cc2c4cc(C(C)(C)C)ccc4n3c21
InChIInChI=1S/C40H46N2/c1-37(2,3)23-13-15-31-27(17-23)29-19-25(39(7,8)9)21-33-35(29)41(31)34-22-26(40(10,11)12)20-30-28-18-24(38(4,5)6)14-16-32(28)42(33)36(30)34/h13-22H,1-12H3
InChIKeyKHBONBXSCJMCFF-UHFFFAOYSA-N
XLogP11.43
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.82
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6,11,18,23-tetratert-butyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaene with MolForge

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Related Compounds

5,10-ditert-butyl-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 102489233
5-bromo-4-(5-bromo-10,15-ditert-butyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaen-4-yl)-10,15-ditert-butyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene
CID 147528349
13,18,32,37-tetratert-butyl-5,24-bis(4-tert-butylphenyl)-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4(25),5,7,10(15),11,13,16(40),17,19,21,23,26,29(34),30,32,35(39),36-nonadecaene
CID 138507086
6-tert-butyl-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18,20,22,25,27,29-pentadecaene
CID 176726906
5,13,21,29-tetratert-butyl-16,32-dioxa-9,25-diazanonacyclo[16.14.1.12,9.03,8.010,15.019,24.025,33.026,31.017,34]tetratriaconta-1(33),2(34),3(8),4,6,10(15),11,13,17,19(24),20,22,26(31),27,29-pentadecaene
CID 172539511
2,6,9-tritert-butylcarbazole
CID 177113514
9,24-ditert-butyl-13,28-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene
CID 155399071
14,24,29-tritert-butyl-N,N-bis(3,4,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6(11),7,9,12(32),13,15,17,21(26),22,24,27(31),28-pentadecaen-8-amine
CID 138745945
6,11,17,22,31,36-hexatert-butyl-2,26,40-triaza-14-boratridecacyclo[25.15.1.12,9.115,19.129,33.03,8.014,43.020,25.028,41.034,39.013,46.026,45.040,44]hexatetraconta-1(43),3(8),4,6,9(46),10,12,15,17,19(45),20(25),21,23,27,29,31,33(44),34(39),35,37,41-henicosaene
CID 171599908
9,14,33-tritert-butyl-N,N-diphenyl-5,20-diazadecacyclo[18.14.1.15,12.02,19.04,17.06,11.021,30.023,28.031,35.016,36]hexatriaconta-1(34),2,4(17),6(11),7,9,12(36),13,15,18,21,23,25,27,29,31(35),32-heptadecaen-22-amine
CID 169057287
9,14,24,29-tetratert-butyl-3-N,3-N,18-N,18-N-tetrakis(3-methylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6(11),7,9,12(32),13,15,17,21(26),22,24,27(31),28-pentadecaene-3,18-diamine
CID 171449223
32,37,47-tritert-butyl-28,43-diphenyl-26,41-diazatridecacyclo[24.22.1.130,34.02,25.04,23.05,10.011,16.017,22.027,44.029,42.035,40.045,49.041,50]pentaconta-1(49),2(25),3,5,7,9,11,13,15,17,19,21,23,27(44),28,30,32,34(50),35(40),36,38,42,45,47-tetracosaene
CID 170211202

Frequently Asked Questions

What is the IUPAC name of 6,11,18,23-tetratert-butyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaene?
The IUPAC name of 6,11,18,23-tetratert-butyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaene (CID 171595251) is 6,11,18,23-tetratert-butyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaene.
What is the SMILES notation for 6,11,18,23-tetratert-butyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaene?
The canonical SMILES for 6,11,18,23-tetratert-butyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2c1cc(C(C)(C)C)cc2c4cc(C(C)(C)C)ccc4n3c21.
What is the InChIKey of 6,11,18,23-tetratert-butyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaene?
The InChIKey is KHBONBXSCJMCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2/c1-37(2,3)23-13-15-31-27(17-23)29-19-25(39(7,8)9)21-33-35(29)41(31)34-22-26(40(10,11)12)20-30-28-18-24(38(4,5)6)14-16-32(28)42(33)36(30)34/h13-22H,1-12H3.
What are the key properties of 6,11,18,23-tetratert-butyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaene?
6,11,18,23-tetratert-butyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaene has a molecular weight of 554.82 g/mol, XLogP of 11.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11,18,23-tetratert-butyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaene is sourced from PubChem (CID 171595251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).