9-methyl-10-(1-methylpyridin-1-ium-2-yl)-21-phenyl-12-thia-15-selena-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene

C37H26BN2SSe+ — CID 176802160

IUPAC9-methyl-10-(1-methylpyridin-1-ium-2-yl)-21-phenyl-12-thia-15-selena-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene
SMILESCc1ccc2c(sc3c4c(ccc32)B2c3ccccc3N(c3ccccc3)c3cccc(c32)[Se]4)c1-c1cccc[n+]1C
InChIInChI=1S/C37H26BN2SSe/c1-23-18-19-25-26-20-21-28-37(36(26)41-35(25)33(23)30-15-8-9-22-39(30)2)42-32-17-10-16-31-34(32)38(28)27-13-6-7-14-29(27)40(31)24-11-4-3-5-12-24/h3-22H,1-2H3/q+1
InChIKeyZALCIVXHCYKDCI-UHFFFAOYSA-N
MW620.47 g/mol
LogP5.12
Rot. Bonds2

About 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-21-phenyl-12-thia-15-selena-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene

9-methyl-10-(1-methylpyridin-1-ium-2-yl)-21-phenyl-12-thia-15-selena-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene (PubChem CID 176802160) has the molecular formula C37H26BN2SSe+ and a molecular weight of 620.47 g/mol. Its IUPAC name is 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-21-phenyl-12-thia-15-selena-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene.

Molecular Properties

Compound Name9-methyl-10-(1-methylpyridin-1-ium-2-yl)-21-phenyl-12-thia-15-selena-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene
PubChem CID176802160
Molecular FormulaC37H26BN2SSe+
Molecular Weight620.47 g/mol
Exact Mass621.11
IUPAC Name9-methyl-10-(1-methylpyridin-1-ium-2-yl)-21-phenyl-12-thia-15-selena-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene
SMILESCc1ccc2c(sc3c4c(ccc32)B2c3ccccc3N(c3ccccc3)c3cccc(c32)[Se]4)c1-c1cccc[n+]1C
InChIInChI=1S/C37H26BN2SSe/c1-23-18-19-25-26-20-21-28-37(36(26)41-35(25)33(23)30-15-8-9-22-39(30)2)42-32-17-10-16-31-34(32)38(28)27-13-6-7-14-29(27)40(31)24-11-4-3-5-12-24/h3-22H,1-2H3/q+1
InChIKeyZALCIVXHCYKDCI-UHFFFAOYSA-N
XLogP5.12
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.47
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9-methyl-10-(1-methylpyridin-1-ium-2-yl)-15,21-diphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene
CID 176802072
1-methyl-2-(9-methyl-12-oxa-15-selena-21-tellura-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16(28),17,19,22,24,26-dodecaen-10-yl)pyridin-1-ium
CID 176802303
24-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
CID 177264185
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 162505107
7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene
CID 123385638
2-(7-fluoro-6-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154615794
11-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 177263779
5,11,22,28-tetraphenyl-5,11,22,28-tetraza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2,4(19),6,8,10(36),12,14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 123463711
8-methyl-7-(1-methyl-3-phenylimidazol-1-ium-2-yl)-21-phenyl-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene
CID 176802174
15-methyl-8,16-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
CID 155654607
12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 123419959
2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154616196

Frequently Asked Questions

What is the IUPAC name of 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-21-phenyl-12-thia-15-selena-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene?
The IUPAC name of 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-21-phenyl-12-thia-15-selena-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene (CID 176802160) is 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-21-phenyl-12-thia-15-selena-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene.
What is the SMILES notation for 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-21-phenyl-12-thia-15-selena-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene?
The canonical SMILES for 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-21-phenyl-12-thia-15-selena-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene is Cc1ccc2c(sc3c4c(ccc32)B2c3ccccc3N(c3ccccc3)c3cccc(c32)[Se]4)c1-c1cccc[n+]1C.
What is the InChIKey of 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-21-phenyl-12-thia-15-selena-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene?
The InChIKey is ZALCIVXHCYKDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26BN2SSe/c1-23-18-19-25-26-20-21-28-37(36(26)41-35(25)33(23)30-15-8-9-22-39(30)2)42-32-17-10-16-31-34(32)38(28)27-13-6-7-14-29(27)40(31)24-11-4-3-5-12-24/h3-22H,1-2H3/q+1.
What are the key properties of 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-21-phenyl-12-thia-15-selena-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene?
9-methyl-10-(1-methylpyridin-1-ium-2-yl)-21-phenyl-12-thia-15-selena-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene has a molecular weight of 620.47 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-10-(1-methylpyridin-1-ium-2-yl)-21-phenyl-12-thia-15-selena-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6(11),7,9,16,18,20(28),22,24,26-dodecaene is sourced from PubChem (CID 176802160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).