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

C36H22N3S- — CID 144984843

IUPAC23-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
SMILESC1=CC2[N-]c3c(c4cc5c6cccc(-c7ccc8ccccc8c7)c6sc5c5c6ccccc6n3c45)NC2C=C1
InChIInChI=1S/C36H22N3S/c1-2-9-21-18-22(17-16-20(21)8-1)23-11-7-12-24-26-19-27-32-36(38-29-14-5-4-13-28(29)37-32)39-30-15-6-3-10-25(30)31(33(27)39)35(26)40-34(23)24/h1-19,28-29,37H/q-1
InChIKeyWPKRKHKFNZBVLA-UHFFFAOYSA-N
MW528.66 g/mol
LogP10.17
Rot. Bonds1

About 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

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 (PubChem CID 144984843) has the molecular formula C36H22N3S- and a molecular weight of 528.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name23-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
PubChem CID144984843
Molecular FormulaC36H22N3S-
Molecular Weight528.66 g/mol
Exact Mass528.15
IUPAC Name23-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
SMILESC1=CC2[N-]c3c(c4cc5c6cccc(-c7ccc8ccccc8c7)c6sc5c5c6ccccc6n3c45)NC2C=C1
InChIInChI=1S/C36H22N3S/c1-2-9-21-18-22(17-16-20(21)8-1)23-11-7-12-24-26-19-27-32-36(38-29-14-5-4-13-28(29)37-32)39-30-15-6-3-10-25(30)31(33(27)39)35(26)40-34(23)24/h1-19,28-29,37H/q-1
InChIKeyWPKRKHKFNZBVLA-UHFFFAOYSA-N
XLogP10.17
TPSA30.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 510.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene
CID 154591247
3-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-10-(4,5-dinaphthalen-2-ylanthracen-9-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;6-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-10-(4,5-dinaphthalen-2-ylanthracen-9-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;9-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-yl)-10-(4,5-dinaphthalen-2-ylanthracen-9-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 157100489
10-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122426221
2-(10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-8-yl)-9-naphthalen-2-ylcarbazole
CID 163886851
20-dibenzothiophen-4-yl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene
CID 146180261
16-thia-7,25-diazanonacyclo[29.2.2.12,6.126,30.07,15.08,13.014,18.017,25.019,24]heptatriaconta-1(33),2(37),3,5,8,10,12,14,17,19,21,23,26,28,30(36),31,34-heptadecaene
CID 129292287
25-naphthalen-2-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;23-(9-phenylcarbazol-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;15-phenyl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene
CID 158928332
4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 122471136
9-dibenzothiophen-1-yl-14-(2-naphthalen-2-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167157227
N-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 121296524

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC2[N-]c3c(c4cc5c6cccc(-c7ccc8ccccc8c7)c6sc5c5c6ccccc6n3c45)NC2C=C1.
What is the InChIKey of 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?
The InChIKey is WPKRKHKFNZBVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N3S/c1-2-9-21-18-22(17-16-20(21)8-1)23-11-7-12-24-26-19-27-32-36(38-29-14-5-4-13-28(29)37-32)39-30-15-6-3-10-25(30)31(33(27)39)35(26)40-34(23)24/h1-19,28-29,37H/q-1.
What are the key properties of 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?
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 has a molecular weight of 528.66 g/mol, XLogP of 10.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144984843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).