14-(4-tert-butyl-9,9-diethyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl)-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene

C40H37N5S+2 — CID 123742843

IUPAC14-(4-tert-butyl-9,9-diethyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl)-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
SMILESCCC1(CC)C(C2c3ccc4sc5ccccc5c4c3-c3ccc4ccccc4[n+]32)=Cn2nc(C(C)(C)C)nc2-c2cccc[n+]21
InChIInChI=1S/C40H37N5S/c1-6-40(7-2)28(24-44-37(31-17-12-13-23-43(31)40)41-38(42-44)39(3,4)5)36-27-20-22-33-35(26-15-9-11-18-32(26)46-33)34(27)30-21-19-25-14-8-10-16-29(25)45(30)36/h8-24,36H,6-7H2,1-5H3/q+2
InChIKeyMJDCINPFRBFQFP-UHFFFAOYSA-N
MW619.84 g/mol
LogP8.98
Rot. Bonds3

About 14-(4-tert-butyl-9,9-diethyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl)-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene

14-(4-tert-butyl-9,9-diethyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl)-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene (PubChem CID 123742843) has the molecular formula C40H37N5S+2 and a molecular weight of 619.84 g/mol. Its IUPAC name is 14-(4-tert-butyl-9,9-diethyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl)-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene.

Molecular Properties

Compound Name14-(4-tert-butyl-9,9-diethyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl)-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
PubChem CID123742843
Molecular FormulaC40H37N5S+2
Molecular Weight619.84 g/mol
Exact Mass619.28
IUPAC Name14-(4-tert-butyl-9,9-diethyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl)-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
SMILESCCC1(CC)C(C2c3ccc4sc5ccccc5c4c3-c3ccc4ccccc4[n+]32)=Cn2nc(C(C)(C)C)nc2-c2cccc[n+]21
InChIInChI=1S/C40H37N5S/c1-6-40(7-2)28(24-44-37(31-17-12-13-23-43(31)40)41-38(42-44)39(3,4)5)36-27-20-22-33-35(26-15-9-11-18-32(26)46-33)34(27)30-21-19-25-14-8-10-16-29(25)45(30)36/h8-24,36H,6-7H2,1-5H3/q+2
InChIKeyMJDCINPFRBFQFP-UHFFFAOYSA-N
XLogP8.98
TPSA38.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.84
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 14-(4-tert-butyl-9,9-diethyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl)-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene with MolForge

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Related Compounds

14-[2-(4-tert-butyl-7,8-diethyl-7-methyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)ethyl]-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 123845116
14-[9,9-diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl]-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19-decaene
CID 123861508
13-[(7,8-diethyl-4,7-dimethyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl)methyl]-17-thia-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene
CID 123227893
14-(14-tert-butyl-10,10-diethyl-11-methyl-13-aza-7-azoniatricyclo[10.3.1.02,7]hexadeca-1(15),2,4,6,8,13-hexaen-8-yl)-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
CID 123760613
1-(2,2-dimethylpropyl)dibenzothiophene
CID 139500455
N-[(1,2-dimethyl-3H-indeno[5,4-b][1]benzothiol-3-yl)-dimethylsilyl]-2,4,4-trimethylpentan-2-amine
CID 140821270
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CID 149202475
chloro-(1,2-dimethyl-3H-indeno[5,4-b][1]benzothiol-3-yl)-dimethyl-λ4-sulfane
CID 139387802
1-methyldibenzothiophene
CID 23839
2,5-diethyl-8-methyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,7,9,11,13-hexaene
CID 123720479
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1-bromonaphtho[2,1-b][1]benzothiole
CID 142294349

Frequently Asked Questions

What is the IUPAC name of 14-(4-tert-butyl-9,9-diethyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl)-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?
The IUPAC name of 14-(4-tert-butyl-9,9-diethyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl)-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene (CID 123742843) is 14-(4-tert-butyl-9,9-diethyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl)-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene.
What is the SMILES notation for 14-(4-tert-butyl-9,9-diethyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl)-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?
The canonical SMILES for 14-(4-tert-butyl-9,9-diethyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl)-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene is CCC1(CC)C(C2c3ccc4sc5ccccc5c4c3-c3ccc4ccccc4[n+]32)=Cn2nc(C(C)(C)C)nc2-c2cccc[n+]21.
What is the InChIKey of 14-(4-tert-butyl-9,9-diethyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl)-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?
The InChIKey is MJDCINPFRBFQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N5S/c1-6-40(7-2)28(24-44-37(31-17-12-13-23-43(31)40)41-38(42-44)39(3,4)5)36-27-20-22-33-35(26-15-9-11-18-32(26)46-33)34(27)30-21-19-25-14-8-10-16-29(25)45(30)36/h8-24,36H,6-7H2,1-5H3/q+2.
What are the key properties of 14-(4-tert-butyl-9,9-diethyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl)-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?
14-(4-tert-butyl-9,9-diethyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl)-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene has a molecular weight of 619.84 g/mol, XLogP of 8.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-tert-butyl-9,9-diethyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl)-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene is sourced from PubChem (CID 123742843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).