14-thia-1,3,10,25-tetrazaundecacyclo[23.16.2.02,11.04,9.012,24.013,21.015,20.026,31.032,43.035,42.036,41]tritetraconta-2,4,6,8,10,12(24),13(21),15,17,19,22,26,28,30,32(43),33,35(42),36,38,40-icosaene

C38H20N4S — CID 134552227

IUPAC14-thia-1,3,10,25-tetrazaundecacyclo[23.16.2.02,11.04,9.012,24.013,21.015,20.026,31.032,43.035,42.036,41]tritetraconta-2,4,6,8,10,12(24),13(21),15,17,19,22,26,28,30,32(43),33,35(42),36,38,40-icosaene
SMILESc1ccc2nc3c(nc2c1)c1c2sc4ccccc4c2ccc1n1c2ccccc2c2ccc4c5ccccc5n3c4c21
InChIInChI=1S/C38H20N4S/c1-6-14-29-21(9-1)24-17-18-25-22-10-2-7-15-30(22)42-36(25)35(24)41(29)31-20-19-26-23-11-3-8-16-32(23)43-37(26)33(31)34-38(42)40-28-13-5-4-12-27(28)39-34/h1-20H
InChIKeyPWQQPEIEDNTTKV-UHFFFAOYSA-N
MW564.67 g/mol
LogP10.27
Rot. Bonds

About 14-thia-1,3,10,25-tetrazaundecacyclo[23.16.2.02,11.04,9.012,24.013,21.015,20.026,31.032,43.035,42.036,41]tritetraconta-2,4,6,8,10,12(24),13(21),15,17,19,22,26,28,30,32(43),33,35(42),36,38,40-icosaene

14-thia-1,3,10,25-tetrazaundecacyclo[23.16.2.02,11.04,9.012,24.013,21.015,20.026,31.032,43.035,42.036,41]tritetraconta-2,4,6,8,10,12(24),13(21),15,17,19,22,26,28,30,32(43),33,35(42),36,38,40-icosaene (PubChem CID 134552227) has the molecular formula C38H20N4S and a molecular weight of 564.67 g/mol. Its IUPAC name is 14-thia-1,3,10,25-tetrazaundecacyclo[23.16.2.02,11.04,9.012,24.013,21.015,20.026,31.032,43.035,42.036,41]tritetraconta-2,4,6,8,10,12(24),13(21),15,17,19,22,26,28,30,32(43),33,35(42),36,38,40-icosaene.

Molecular Properties

Compound Name14-thia-1,3,10,25-tetrazaundecacyclo[23.16.2.02,11.04,9.012,24.013,21.015,20.026,31.032,43.035,42.036,41]tritetraconta-2,4,6,8,10,12(24),13(21),15,17,19,22,26,28,30,32(43),33,35(42),36,38,40-icosaene
PubChem CID134552227
Molecular FormulaC38H20N4S
Molecular Weight564.67 g/mol
Exact Mass564.14
IUPAC Name14-thia-1,3,10,25-tetrazaundecacyclo[23.16.2.02,11.04,9.012,24.013,21.015,20.026,31.032,43.035,42.036,41]tritetraconta-2,4,6,8,10,12(24),13(21),15,17,19,22,26,28,30,32(43),33,35(42),36,38,40-icosaene
SMILESc1ccc2nc3c(nc2c1)c1c2sc4ccccc4c2ccc1n1c2ccccc2c2ccc4c5ccccc5n3c4c21
InChIInChI=1S/C38H20N4S/c1-6-14-29-21(9-1)24-17-18-25-22-10-2-7-15-30(22)42-36(25)35(24)41(29)31-20-19-26-23-11-3-8-16-32(23)43-37(26)33(31)34-38(42)40-28-13-5-4-12-27(28)39-34/h1-20H
InChIKeyPWQQPEIEDNTTKV-UHFFFAOYSA-N
XLogP10.27
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-thia-1,3,10,25-tetrazaundecacyclo[23.16.2.02,11.04,9.012,24.013,21.015,20.026,31.032,43.035,42.036,41]tritetraconta-2,4,6,8,10,12(24),13(21),15,17,19,22,26,28,30,32(43),33,35(42),36,38,40-icosaene with MolForge

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Related Compounds

1,22,24,31-tetrazadecacyclo[20.16.2.02,11.05,10.012,39.015,40.016,21.023,32.025,30.033,38]tetraconta-2(11),3,5,7,9,12(39),13,15(40),16,18,20,23,25,27,29,31,33,35,37-nonadecaene
CID 134552231
26-phenyl-4-thia-15,22,26-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),27,29,31,34-hexadecaene
CID 140956761
16-(9-phenylcarbazol-2-yl)-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene
CID 118616201
24-dibenzothiophen-3-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21(26),22,24-tetradecaene
CID 129092554
12-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13(18),14,16,19(23),20-undecaen-16-yl)-[1]benzothiolo[3,2-a]carbazole
CID 126577919
28-oxa-13-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene
CID 140956592
24-dibenzothiophen-2-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene;16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
CID 157103134
4-oxa-34-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27(35),28,30,32-hexadecaene
CID 140956736
7-(3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaen-21-yl)-[1]benzothiolo[2,3-b]carbazole
CID 126577828
27-phenyl-13-thia-2,9,27-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene
CID 140956735
5-dibenzothiophen-4-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 163561204
16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
CID 129092566

Frequently Asked Questions

What is the IUPAC name of 14-thia-1,3,10,25-tetrazaundecacyclo[23.16.2.02,11.04,9.012,24.013,21.015,20.026,31.032,43.035,42.036,41]tritetraconta-2,4,6,8,10,12(24),13(21),15,17,19,22,26,28,30,32(43),33,35(42),36,38,40-icosaene?
The IUPAC name of 14-thia-1,3,10,25-tetrazaundecacyclo[23.16.2.02,11.04,9.012,24.013,21.015,20.026,31.032,43.035,42.036,41]tritetraconta-2,4,6,8,10,12(24),13(21),15,17,19,22,26,28,30,32(43),33,35(42),36,38,40-icosaene (CID 134552227) is 14-thia-1,3,10,25-tetrazaundecacyclo[23.16.2.02,11.04,9.012,24.013,21.015,20.026,31.032,43.035,42.036,41]tritetraconta-2,4,6,8,10,12(24),13(21),15,17,19,22,26,28,30,32(43),33,35(42),36,38,40-icosaene.
What is the SMILES notation for 14-thia-1,3,10,25-tetrazaundecacyclo[23.16.2.02,11.04,9.012,24.013,21.015,20.026,31.032,43.035,42.036,41]tritetraconta-2,4,6,8,10,12(24),13(21),15,17,19,22,26,28,30,32(43),33,35(42),36,38,40-icosaene?
The canonical SMILES for 14-thia-1,3,10,25-tetrazaundecacyclo[23.16.2.02,11.04,9.012,24.013,21.015,20.026,31.032,43.035,42.036,41]tritetraconta-2,4,6,8,10,12(24),13(21),15,17,19,22,26,28,30,32(43),33,35(42),36,38,40-icosaene is c1ccc2nc3c(nc2c1)c1c2sc4ccccc4c2ccc1n1c2ccccc2c2ccc4c5ccccc5n3c4c21.
What is the InChIKey of 14-thia-1,3,10,25-tetrazaundecacyclo[23.16.2.02,11.04,9.012,24.013,21.015,20.026,31.032,43.035,42.036,41]tritetraconta-2,4,6,8,10,12(24),13(21),15,17,19,22,26,28,30,32(43),33,35(42),36,38,40-icosaene?
The InChIKey is PWQQPEIEDNTTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N4S/c1-6-14-29-21(9-1)24-17-18-25-22-10-2-7-15-30(22)42-36(25)35(24)41(29)31-20-19-26-23-11-3-8-16-32(23)43-37(26)33(31)34-38(42)40-28-13-5-4-12-27(28)39-34/h1-20H.
What are the key properties of 14-thia-1,3,10,25-tetrazaundecacyclo[23.16.2.02,11.04,9.012,24.013,21.015,20.026,31.032,43.035,42.036,41]tritetraconta-2,4,6,8,10,12(24),13(21),15,17,19,22,26,28,30,32(43),33,35(42),36,38,40-icosaene?
14-thia-1,3,10,25-tetrazaundecacyclo[23.16.2.02,11.04,9.012,24.013,21.015,20.026,31.032,43.035,42.036,41]tritetraconta-2,4,6,8,10,12(24),13(21),15,17,19,22,26,28,30,32(43),33,35(42),36,38,40-icosaene has a molecular weight of 564.67 g/mol, XLogP of 10.27, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-thia-1,3,10,25-tetrazaundecacyclo[23.16.2.02,11.04,9.012,24.013,21.015,20.026,31.032,43.035,42.036,41]tritetraconta-2,4,6,8,10,12(24),13(21),15,17,19,22,26,28,30,32(43),33,35(42),36,38,40-icosaene is sourced from PubChem (CID 134552227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).