24-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20(28),21(26),22,24-tetradecaene

C36H19N3S — CID 129092524

IUPAC24-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20(28),21(26),22,24-tetradecaene
SMILESc1ccc2cc(-c3ccc4c(c3)sc3c4ccc4c5cccc6c7nc8ccccc8nc7n(c56)c43)ccc2c1
InChIInChI=1S/C36H19N3S/c1-2-7-21-18-22(13-12-20(21)6-1)23-14-15-24-27-17-16-26-25-8-5-9-28-32-36(38-30-11-4-3-10-29(30)37-32)39(33(25)28)34(26)35(27)40-31(24)19-23/h1-19H
InChIKeyBNGVTGZWYXDBGS-UHFFFAOYSA-N
MW525.64 g/mol
LogP9.97
Rot. Bonds1

About 24-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20(28),21(26),22,24-tetradecaene

24-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20(28),21(26),22,24-tetradecaene (PubChem CID 129092524) has the molecular formula C36H19N3S and a molecular weight of 525.64 g/mol. Its IUPAC name is 24-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20(28),21(26),22,24-tetradecaene.

Molecular Properties

Compound Name24-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20(28),21(26),22,24-tetradecaene
PubChem CID129092524
Molecular FormulaC36H19N3S
Molecular Weight525.64 g/mol
Exact Mass525.13
IUPAC Name24-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20(28),21(26),22,24-tetradecaene
SMILESc1ccc2cc(-c3ccc4c(c3)sc3c4ccc4c5cccc6c7nc8ccccc8nc7n(c56)c43)ccc2c1
InChIInChI=1S/C36H19N3S/c1-2-7-21-18-22(13-12-20(21)6-1)23-14-15-24-27-17-16-26-25-8-5-9-28-32-36(38-30-11-4-3-10-29(30)37-32)39(33(25)28)34(26)35(27)40-31(24)19-23/h1-19H
InChIKeyBNGVTGZWYXDBGS-UHFFFAOYSA-N
XLogP9.97
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.64
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 24-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20(28),21(26),22,24-tetradecaene with MolForge

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Related Compounds

24-naphthalen-1-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20(28),21(26),22,24-tetradecaene
CID 129092517
24-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20(28),21(26),22,24-tridecaene
CID 144984771
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
9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 118503751
2-naphthalen-2-yl-4-(9-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-6-phenyl-1,3,5-triazine
CID 171757171
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
2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 162689961
N-naphthalen-2-yl-N-[4-(4-naphthalen-2-ylphenyl)phenyl]-7-phenyldibenzothiophen-4-amine
CID 167396397
15-dibenzofuran-2-yl-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-undecaene
CID 126577892
2-[7-(4-naphthalen-2-ylphenyl)dibenzothiophen-3-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 171597144
14-(11-phenylbenzo[a]carbazol-8-yl)-1,18,25-triazaheptacyclo[14.10.1.02,11.03,8.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17,19,21,23,25-tridecaene
CID 126577962
5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-thia-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
CID 140939681

Frequently Asked Questions

What is the IUPAC name of 24-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20(28),21(26),22,24-tetradecaene?
The IUPAC name of 24-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20(28),21(26),22,24-tetradecaene (CID 129092524) is 24-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20(28),21(26),22,24-tetradecaene.
What is the SMILES notation for 24-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20(28),21(26),22,24-tetradecaene?
The canonical SMILES for 24-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20(28),21(26),22,24-tetradecaene is c1ccc2cc(-c3ccc4c(c3)sc3c4ccc4c5cccc6c7nc8ccccc8nc7n(c56)c43)ccc2c1.
What is the InChIKey of 24-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20(28),21(26),22,24-tetradecaene?
The InChIKey is BNGVTGZWYXDBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N3S/c1-2-7-21-18-22(13-12-20(21)6-1)23-14-15-24-27-17-16-26-25-8-5-9-28-32-36(38-30-11-4-3-10-29(30)37-32)39(33(25)28)34(26)35(27)40-31(24)19-23/h1-19H.
What are the key properties of 24-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20(28),21(26),22,24-tetradecaene?
24-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20(28),21(26),22,24-tetradecaene has a molecular weight of 525.64 g/mol, XLogP of 9.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 24-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20(28),21(26),22,24-tetradecaene is sourced from PubChem (CID 129092524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).