6-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline

C43H24N2S — CID 166896336

IUPAC6-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc2c(c1)-c1cccc3ccc4c(c13)c1c-2cccc1n4-c1ccc(-c2nc3ccccc3c3c2sc2ccccc23)cc1
InChIInChI=1S/C43H24N2S/c1-2-11-29-28(10-1)30-14-7-9-25-21-24-36-41(38(25)30)40-31(29)15-8-17-35(40)45(36)27-22-19-26(20-23-27)42-43-39(32-12-3-5-16-34(32)44-42)33-13-4-6-18-37(33)46-43/h1-24H
InChIKeyQUHWALXKSXVXFT-UHFFFAOYSA-N
MW600.75 g/mol
LogP12.17
Rot. Bonds2

About 6-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline

6-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline (PubChem CID 166896336) has the molecular formula C43H24N2S and a molecular weight of 600.75 g/mol. Its IUPAC name is 6-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name6-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
PubChem CID166896336
Molecular FormulaC43H24N2S
Molecular Weight600.75 g/mol
Exact Mass600.17
IUPAC Name6-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc2c(c1)-c1cccc3ccc4c(c13)c1c-2cccc1n4-c1ccc(-c2nc3ccccc3c3c2sc2ccccc23)cc1
InChIInChI=1S/C43H24N2S/c1-2-11-29-28(10-1)30-14-7-9-25-21-24-36-41(38(25)30)40-31(29)15-8-17-35(40)45(36)27-22-19-26(20-23-27)42-43-39(32-12-3-5-16-34(32)44-42)33-13-4-6-18-37(33)46-43/h1-24H
InChIKeyQUHWALXKSXVXFT-UHFFFAOYSA-N
XLogP12.17
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.75
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline with MolForge

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Related Compounds

23-[4-(4-carbazol-9-ylphenyl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 139497902
9-(4-dibenzothiophen-4-ylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122464
11-phenyl-30-[4-(3-phenylquinoxalin-2-yl)phenyl]-11,30-diazaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene
CID 166896362
6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 129134458
6-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 163432035
N-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N-phenyldibenzothiophen-1-amine
CID 162236061
30-[4-(4-carbazol-9-ylphenyl)phenyl]-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene;30-(4-phenylquinazolin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene;30-(3-phenylquinoxalin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene
CID 158387584
6-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]quinoline
CID 126501194
12-[4-(3-dibenzothiophen-2-ylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-dibenzothiophen-4-ylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[3-(9-phenylcarbazol-2-yl)quinoxalin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 158618141
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159273511
10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-naphthalen-2-yl-[1]benzothiolo[2,3-c]quinoline;10-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline;10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 163536774
10-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 155018348

Frequently Asked Questions

What is the IUPAC name of 6-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 6-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline (CID 166896336) is 6-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 6-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 6-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline is c1ccc2c(c1)-c1cccc3ccc4c(c13)c1c-2cccc1n4-c1ccc(-c2nc3ccccc3c3c2sc2ccccc23)cc1.
What is the InChIKey of 6-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is QUHWALXKSXVXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24N2S/c1-2-11-29-28(10-1)30-14-7-9-25-21-24-36-41(38(25)30)40-31(29)15-8-17-35(40)45(36)27-22-19-26(20-23-27)42-43-39(32-12-3-5-16-34(32)44-42)33-13-4-6-18-37(33)46-43/h1-24H.
What are the key properties of 6-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline?
6-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 600.75 g/mol, XLogP of 12.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 166896336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).