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

C36H21N3S — CID 118615447

IUPAC14-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
SMILESC1=CC2=Nc3c(c4cc(-c5ccc6ccccc6c5)cc5c6ccc7c8ccccc8sc7c6n3c45)NC2C=C1
InChIInChI=1S/C36H21N3S/c1-2-8-21-17-22(14-13-20(21)7-1)23-18-27-25-15-16-26-24-9-3-6-12-31(24)40-35(26)34(25)39-33(27)28(19-23)32-36(39)38-30-11-5-4-10-29(30)37-32/h1-19,29,37H
InChIKeyQWPCPRSSCAUAQU-UHFFFAOYSA-N
MW527.65 g/mol
LogP9.86
Rot. Bonds1

About 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

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 (PubChem CID 118615447) has the molecular formula C36H21N3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-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
PubChem CID118615447
Molecular FormulaC36H21N3S
Molecular Weight527.65 g/mol
Exact Mass527.15
IUPAC Name14-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
SMILESC1=CC2=Nc3c(c4cc(-c5ccc6ccccc6c5)cc5c6ccc7c8ccccc8sc7c6n3c45)NC2C=C1
InChIInChI=1S/C36H21N3S/c1-2-8-21-17-22(14-13-20(21)7-1)23-18-27-25-15-16-26-24-9-3-6-12-31(24)40-35(26)34(25)39-33(27)28(19-23)32-36(39)38-30-11-5-4-10-29(30)37-32/h1-19,29,37H
InChIKeyQWPCPRSSCAUAQU-UHFFFAOYSA-N
XLogP9.86
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

31-thia-1,3,10-triazanonacyclo[18.13.1.02,11.04,9.012,34.014,19.021,33.024,32.025,30]tetratriaconta-2(11),3,5,7,12,14,16,18,20(34),21(33),22,24(32),25,27,29-pentadecaene
CID 118930634
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
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
2,3-bis(4-naphthalen-2-ylphenyl)-1,8a-dihydroquinoxaline
CID 166995314
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
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
14-dibenzofuran-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(11),3,5,7,13(18),14,16,19,22,24,26,28-tridecaene
CID 118615760
10-oxa-19-thia-1,28,35-triazadecacyclo[20.14.1.02,21.03,11.04,9.012,20.013,18.026,37.027,36.029,34]heptatriaconta-2,4,6,8,11,13,15,17,20,22(37),23,25,27(36),28,30,32-hexadecaene
CID 145027901
2-naphthalen-2-yl-4-(3-naphtho[1,2-b][1]benzothiol-3-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 163642676
2-(3-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 176853898
2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylnaphthalen-1-yl)-6-[7-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine
CID 139441787
2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylphenyl)-6-[7-(3-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine
CID 139441952

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC2=Nc3c(c4cc(-c5ccc6ccccc6c5)cc5c6ccc7c8ccccc8sc7c6n3c45)NC2C=C1.
What is the InChIKey of 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?
The InChIKey is QWPCPRSSCAUAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3S/c1-2-8-21-17-22(14-13-20(21)7-1)23-18-27-25-15-16-26-24-9-3-6-12-31(24)40-35(26)34(25)39-33(27)28(19-23)32-36(39)38-30-11-5-4-10-29(30)37-32/h1-19,29,37H.
What are the key properties of 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?
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 has a molecular weight of 527.65 g/mol, XLogP of 9.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118615447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).