6,14,23,31-tetratert-butyl-3,17,20,34-tetrathia-10,27-diazanonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene

C46H48N2S4 — CID 172539476

IUPAC6,14,23,31-tetratert-butyl-3,17,20,34-tetrathia-10,27-diazanonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene
SMILESCC(C)(C)c1ccc2c(c1)sc1c3sc4cc(C(C)(C)C)ccc4n4c5ccc(C(C)(C)C)cc5sc(c5sc6cc(C(C)(C)C)ccc6n2c15)c34
InChIInChI=1S/C46H48N2S4/c1-43(2,3)25-13-17-29-33(21-25)49-39-37-41(51-34-22-26(44(4,5)6)14-18-30(34)47(29)37)42-38-40(39)50-35-23-27(45(7,8)9)15-19-31(35)48(38)32-20-16-28(46(10,11)12)24-36(32)52-42/h13-24H,1-12H3
InChIKeyZIGPSSBTRSMOFF-UHFFFAOYSA-N
MW757.17 g/mol
LogP15.67
Rot. Bonds

About 6,14,23,31-tetratert-butyl-3,17,20,34-tetrathia-10,27-diazanonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene

6,14,23,31-tetratert-butyl-3,17,20,34-tetrathia-10,27-diazanonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene (PubChem CID 172539476) has the molecular formula C46H48N2S4 and a molecular weight of 757.17 g/mol. Its IUPAC name is 6,14,23,31-tetratert-butyl-3,17,20,34-tetrathia-10,27-diazanonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene.

Molecular Properties

Compound Name6,14,23,31-tetratert-butyl-3,17,20,34-tetrathia-10,27-diazanonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene
PubChem CID172539476
Molecular FormulaC46H48N2S4
Molecular Weight757.17 g/mol
Exact Mass756.27
IUPAC Name6,14,23,31-tetratert-butyl-3,17,20,34-tetrathia-10,27-diazanonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene
SMILESCC(C)(C)c1ccc2c(c1)sc1c3sc4cc(C(C)(C)C)ccc4n4c5ccc(C(C)(C)C)cc5sc(c5sc6cc(C(C)(C)C)ccc6n2c15)c34
InChIInChI=1S/C46H48N2S4/c1-43(2,3)25-13-17-29-33(21-25)49-39-37-41(51-34-22-26(44(4,5)6)14-18-30(34)47(29)37)42-38-40(39)50-35-23-27(45(7,8)9)15-19-31(35)48(38)32-20-16-28(46(10,11)12)24-36(32)52-42/h13-24H,1-12H3
InChIKeyZIGPSSBTRSMOFF-UHFFFAOYSA-N
XLogP15.67
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.17
LogP ≤ 515.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,14,23,31-tetratert-butyl-3,17,20,34-tetrathia-10,27-diazanonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene with MolForge

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Related Compounds

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
3-tert-butyl-12-methyl-[1]benzothiolo[2,3-a]carbazole
CID 169027748
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
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
7-tert-butyl-3,4-dimethyldibenzothiophene
CID 167531835
9-(3-tert-butylcarbazol-9-yl)-31-(3,6-ditert-butylcarbazol-9-yl)-14,36-dithia-5,27-diazatridecacyclo[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(26),3,6(11),7,9,12,15,17,19,21,23(46),24,28(33),29,31,34,37,39,41,43-henicosaene
CID 169289746
3-tert-butyl-5-methyl-[1]benzothiolo[3,2-c]carbazole
CID 169027694
9-tert-butylnaphtho[1,2-b][1]benzothiole
CID 161246304
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
3-tert-butyl-7-(2-iodopropan-2-yl)dibenzothiophene
CID 167162673
12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 167193410

Frequently Asked Questions

What is the IUPAC name of 6,14,23,31-tetratert-butyl-3,17,20,34-tetrathia-10,27-diazanonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene?
The IUPAC name of 6,14,23,31-tetratert-butyl-3,17,20,34-tetrathia-10,27-diazanonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene (CID 172539476) is 6,14,23,31-tetratert-butyl-3,17,20,34-tetrathia-10,27-diazanonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene.
What is the SMILES notation for 6,14,23,31-tetratert-butyl-3,17,20,34-tetrathia-10,27-diazanonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene?
The canonical SMILES for 6,14,23,31-tetratert-butyl-3,17,20,34-tetrathia-10,27-diazanonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene is CC(C)(C)c1ccc2c(c1)sc1c3sc4cc(C(C)(C)C)ccc4n4c5ccc(C(C)(C)C)cc5sc(c5sc6cc(C(C)(C)C)ccc6n2c15)c34.
What is the InChIKey of 6,14,23,31-tetratert-butyl-3,17,20,34-tetrathia-10,27-diazanonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene?
The InChIKey is ZIGPSSBTRSMOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N2S4/c1-43(2,3)25-13-17-29-33(21-25)49-39-37-41(51-34-22-26(44(4,5)6)14-18-30(34)47(29)37)42-38-40(39)50-35-23-27(45(7,8)9)15-19-31(35)48(38)32-20-16-28(46(10,11)12)24-36(32)52-42/h13-24H,1-12H3.
What are the key properties of 6,14,23,31-tetratert-butyl-3,17,20,34-tetrathia-10,27-diazanonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene?
6,14,23,31-tetratert-butyl-3,17,20,34-tetrathia-10,27-diazanonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene has a molecular weight of 757.17 g/mol, XLogP of 15.67, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,14,23,31-tetratert-butyl-3,17,20,34-tetrathia-10,27-diazanonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4(9),5,7,11(16),12,14,18,21(26),22,24,28(33),29,31-pentadecaene is sourced from PubChem (CID 172539476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).