22-naphthalen-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,12,14,16(30),17,19(27),20(25),21,23,28-dodecaene

C36H23N3S — CID 144984482

IUPAC22-naphthalen-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,12,14,16(30),17,19(27),20(25),21,23,28-dodecaene
SMILESC1=CC2Nc3c(n4c5cc6sc7ccc(-c8ccc9ccccc9c8)cc7c6cc5c5cccc3c54)NC2C=C1
InChIInChI=1S/C36H23N3S/c1-2-7-21-16-22(13-12-20(21)6-1)23-14-15-32-27(17-23)28-18-26-24-8-5-9-25-34-36(38-30-11-4-3-10-29(30)37-34)39(35(24)25)31(26)19-33(28)40-32/h1-19,29-30,37-38H
InChIKeyKCSAYQWHGGMWEW-UHFFFAOYSA-N
MW529.67 g/mol
LogP9.57
Rot. Bonds1

About 22-naphthalen-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,12,14,16(30),17,19(27),20(25),21,23,28-dodecaene

22-naphthalen-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,12,14,16(30),17,19(27),20(25),21,23,28-dodecaene (PubChem CID 144984482) has the molecular formula C36H23N3S and a molecular weight of 529.67 g/mol. Its IUPAC name is 22-naphthalen-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,12,14,16(30),17,19(27),20(25),21,23,28-dodecaene.

Molecular Properties

Compound Name22-naphthalen-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,12,14,16(30),17,19(27),20(25),21,23,28-dodecaene
PubChem CID144984482
Molecular FormulaC36H23N3S
Molecular Weight529.67 g/mol
Exact Mass529.16
IUPAC Name22-naphthalen-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,12,14,16(30),17,19(27),20(25),21,23,28-dodecaene
SMILESC1=CC2Nc3c(n4c5cc6sc7ccc(-c8ccc9ccccc9c8)cc7c6cc5c5cccc3c54)NC2C=C1
InChIInChI=1S/C36H23N3S/c1-2-7-21-16-22(13-12-20(21)6-1)23-14-15-32-27(17-23)28-18-26-24-8-5-9-25-34-36(38-30-11-4-3-10-29(30)37-34)39(35(24)25)31(26)19-33(28)40-32/h1-19,29-30,37-38H
InChIKeyKCSAYQWHGGMWEW-UHFFFAOYSA-N
XLogP9.57
TPSA28.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 22-naphthalen-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,12,14,16(30),17,19(27),20(25),21,23,28-dodecaene with MolForge

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Related Compounds

2,8-dinaphthalen-2-yldibenzothiophene
CID 58971417
14-dibenzofuran-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20,22,24,27-tridecaene
CID 118615429
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
6-(10-naphthalen-2-ylanthracen-9-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122427429
14-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),3,5,7,12,14,16(30),17(29),18,20(28),21,23,25-tridecaene
CID 118615447
2,8-bis(3-naphthalen-2-yl-5-phenylphenyl)dibenzothiophene
CID 58971382
5-phenyl-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(9),5,7,11,13,15,17,20(29),23,25-dodecaene
CID 144984555
23-naphthalen-2-yl-21-thia-3,12-diaza-10-azanidaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),5,7,13,15,17,19,22(27),23,25,28-dodecaene
CID 144984843
27-(10-naphthalen-2-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene
CID 139575103
4-dibenzothiophen-2-yl-5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)benzo[b]carbazole;ethane
CID 142570066
3-([1]benzothiolo[2,3-b]carbazol-7-yl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline
CID 135164596
24-dibenzothiophen-2-yl-3-oxa-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(29),23,25-dodecaene
CID 118616186

Frequently Asked Questions

What is the IUPAC name of 22-naphthalen-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,12,14,16(30),17,19(27),20(25),21,23,28-dodecaene?
The IUPAC name of 22-naphthalen-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,12,14,16(30),17,19(27),20(25),21,23,28-dodecaene (CID 144984482) is 22-naphthalen-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,12,14,16(30),17,19(27),20(25),21,23,28-dodecaene.
What is the SMILES notation for 22-naphthalen-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,12,14,16(30),17,19(27),20(25),21,23,28-dodecaene?
The canonical SMILES for 22-naphthalen-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,12,14,16(30),17,19(27),20(25),21,23,28-dodecaene is C1=CC2Nc3c(n4c5cc6sc7ccc(-c8ccc9ccccc9c8)cc7c6cc5c5cccc3c54)NC2C=C1.
What is the InChIKey of 22-naphthalen-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,12,14,16(30),17,19(27),20(25),21,23,28-dodecaene?
The InChIKey is KCSAYQWHGGMWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N3S/c1-2-7-21-16-22(13-12-20(21)6-1)23-14-15-32-27(17-23)28-18-26-24-8-5-9-25-34-36(38-30-11-4-3-10-29(30)37-34)39(35(24)25)31(26)19-33(28)40-32/h1-19,29-30,37-38H.
What are the key properties of 22-naphthalen-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,12,14,16(30),17,19(27),20(25),21,23,28-dodecaene?
22-naphthalen-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,12,14,16(30),17,19(27),20(25),21,23,28-dodecaene has a molecular weight of 529.67 g/mol, XLogP of 9.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-naphthalen-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,12,14,16(30),17,19(27),20(25),21,23,28-dodecaene is sourced from PubChem (CID 144984482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).