9-naphthalen-2-yl-12-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),3,5,7,11(19),13,15,17,21,23,25,27-dodecaene

C36H23NS — CID 163635852

IUPAC9-naphthalen-2-yl-12-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),3,5,7,11(19),13,15,17,21,23,25,27-dodecaene
SMILESc1ccc2c(c1)C1c3ccc4ccccc4c3-c3c(sc4ccccc34)C1N2c1ccc2ccccc2c1
InChIInChI=1S/C36H23NS/c1-2-11-24-21-25(19-17-22(24)9-1)37-30-15-7-5-13-27(30)33-29-20-18-23-10-3-4-12-26(23)32(29)34-28-14-6-8-16-31(28)38-36(34)35(33)37/h1-21,33,35H
InChIKeyIAANNRMCFLNUKM-UHFFFAOYSA-N
MW501.65 g/mol
LogP10.21
Rot. Bonds1

About 9-naphthalen-2-yl-12-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),3,5,7,11(19),13,15,17,21,23,25,27-dodecaene

9-naphthalen-2-yl-12-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),3,5,7,11(19),13,15,17,21,23,25,27-dodecaene (PubChem CID 163635852) has the molecular formula C36H23NS and a molecular weight of 501.65 g/mol. Its IUPAC name is 9-naphthalen-2-yl-12-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),3,5,7,11(19),13,15,17,21,23,25,27-dodecaene.

Molecular Properties

Compound Name9-naphthalen-2-yl-12-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),3,5,7,11(19),13,15,17,21,23,25,27-dodecaene
PubChem CID163635852
Molecular FormulaC36H23NS
Molecular Weight501.65 g/mol
Exact Mass501.16
IUPAC Name9-naphthalen-2-yl-12-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),3,5,7,11(19),13,15,17,21,23,25,27-dodecaene
SMILESc1ccc2c(c1)C1c3ccc4ccccc4c3-c3c(sc4ccccc34)C1N2c1ccc2ccccc2c1
InChIInChI=1S/C36H23NS/c1-2-11-24-21-25(19-17-22(24)9-1)37-30-15-7-5-13-27(30)33-29-20-18-23-10-3-4-12-26(23)32(29)34-28-14-6-8-16-31(28)38-36(34)35(33)37/h1-21,33,35H
InChIKeyIAANNRMCFLNUKM-UHFFFAOYSA-N
XLogP10.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-naphthalen-2-yl-12-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),3,5,7,11(19),13,15,17,21,23,25,27-dodecaene with MolForge

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Related Compounds

18-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,19,21,23-decaene
CID 144757649
8-naphthalen-2-yl-16-thia-8-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene
CID 145313366
(1S,1aR,6bR)-2-naphthalen-2-yl-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole
CID 172643263
17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-17-azahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene
CID 134369892
N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine
CID 129134063
10-naphthalen-1-yl-5-naphthalen-2-ylbenzo[b][1,4]benzazaborinine
CID 58511404
4-dibenzothiophen-3-yl-1-methyl-8-(1-naphthalen-2-ylnaphthalen-2-yl)-8-azahexacyclo[11.10.1.02,7.09,24.014,23.016,21]tetracosa-2(7),3,5,9,11,13(24),14,16,18,20,22-undecaene
CID 167068590
6,12,21,27-tetranaphthalen-1-yl-6,12,21,27-tetrazaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7(38),8,10,13,15,17(35),18,20(34),22,24,26(33),28(32),29,36-octadecaene
CID 20740992
7-naphthalen-2-yl-18-(9-phenylcarbazol-1-yl)-24-thia-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene
CID 170651828
9-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 140913943
17-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene
CID 142397362
9,25-dinaphthalen-1-yl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),19,21,23,27,29,31-pentadecaene;9,25-dinaphthalen-2-yl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),19,21,23,27,29,31-pentadecaene
CID 160857402

Frequently Asked Questions

What is the IUPAC name of 9-naphthalen-2-yl-12-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),3,5,7,11(19),13,15,17,21,23,25,27-dodecaene?
The IUPAC name of 9-naphthalen-2-yl-12-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),3,5,7,11(19),13,15,17,21,23,25,27-dodecaene (CID 163635852) is 9-naphthalen-2-yl-12-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),3,5,7,11(19),13,15,17,21,23,25,27-dodecaene.
What is the SMILES notation for 9-naphthalen-2-yl-12-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),3,5,7,11(19),13,15,17,21,23,25,27-dodecaene?
The canonical SMILES for 9-naphthalen-2-yl-12-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),3,5,7,11(19),13,15,17,21,23,25,27-dodecaene is c1ccc2c(c1)C1c3ccc4ccccc4c3-c3c(sc4ccccc34)C1N2c1ccc2ccccc2c1.
What is the InChIKey of 9-naphthalen-2-yl-12-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),3,5,7,11(19),13,15,17,21,23,25,27-dodecaene?
The InChIKey is IAANNRMCFLNUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23NS/c1-2-11-24-21-25(19-17-22(24)9-1)37-30-15-7-5-13-27(30)33-29-20-18-23-10-3-4-12-26(23)32(29)34-28-14-6-8-16-31(28)38-36(34)35(33)37/h1-21,33,35H.
What are the key properties of 9-naphthalen-2-yl-12-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),3,5,7,11(19),13,15,17,21,23,25,27-dodecaene?
9-naphthalen-2-yl-12-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),3,5,7,11(19),13,15,17,21,23,25,27-dodecaene has a molecular weight of 501.65 g/mol, XLogP of 10.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-naphthalen-2-yl-12-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),3,5,7,11(19),13,15,17,21,23,25,27-dodecaene is sourced from PubChem (CID 163635852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).