2,7-bis(1-methylpyridin-1-ium-3-yl)-12,17-bis(1-methylpyridin-1-ium-4-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaene

C44H37N7S+4 — CID 10191051

IUPAC2,7-bis(1-methylpyridin-1-ium-3-yl)-12,17-bis(1-methylpyridin-1-ium-4-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaene
SMILESC[n+]1ccc(-c2c3nc(c(-c4ccc[n+](C)c4)c4ccc([nH]4)c(-c4ccc[n+](C)c4)c4ccc(s4)c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C44H36N7S/c1-48-23-17-29(18-24-48)41-33-9-10-35(45-33)42(31-7-5-21-50(3)27-31)36-12-14-38(47-36)44(32-8-6-22-51(4)28-32)40-16-15-39(52-40)43(37-13-11-34(41)46-37)30-19-25-49(2)26-20-30/h5-28H,1-4H3/q+3/p+1/b42-35-,44-38-
InChIKeyRREYCWFXZSRVLM-IFYGFQPXSA-O
MW695.90 g/mol
LogP7.36
Rot. Bonds4

About 2,7-bis(1-methylpyridin-1-ium-3-yl)-12,17-bis(1-methylpyridin-1-ium-4-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaene

2,7-bis(1-methylpyridin-1-ium-3-yl)-12,17-bis(1-methylpyridin-1-ium-4-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaene (PubChem CID 10191051) has the molecular formula C44H37N7S+4 and a molecular weight of 695.90 g/mol. Its IUPAC name is 2,7-bis(1-methylpyridin-1-ium-3-yl)-12,17-bis(1-methylpyridin-1-ium-4-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaene.

Molecular Properties

Compound Name2,7-bis(1-methylpyridin-1-ium-3-yl)-12,17-bis(1-methylpyridin-1-ium-4-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaene
PubChem CID10191051
Molecular FormulaC44H37N7S+4
Molecular Weight695.90 g/mol
Exact Mass695.28
IUPAC Name2,7-bis(1-methylpyridin-1-ium-3-yl)-12,17-bis(1-methylpyridin-1-ium-4-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaene
SMILESC[n+]1ccc(-c2c3nc(c(-c4ccc[n+](C)c4)c4ccc([nH]4)c(-c4ccc[n+](C)c4)c4ccc(s4)c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C44H36N7S/c1-48-23-17-29(18-24-48)41-33-9-10-35(45-33)42(31-7-5-21-50(3)27-31)36-12-14-38(47-36)44(32-8-6-22-51(4)28-32)40-16-15-39(52-40)43(37-13-11-34(41)46-37)30-19-25-49(2)26-20-30/h5-28H,1-4H3/q+3/p+1/b42-35-,44-38-
InChIKeyRREYCWFXZSRVLM-IFYGFQPXSA-O
XLogP7.36
TPSA57.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.90
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,7-bis(1-methylpyridin-1-ium-3-yl)-12,17-bis(1-methylpyridin-1-ium-4-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaene with MolForge

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Related Compounds

chromium(3+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 11239564
2,7-bis(1-methylpyridin-1-ium-4-yl)-12,17-bis(1-methylquinolin-1-ium-6-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene tetrachloride
CID 135453021
nickel(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135430479
5,10,15-tris(4-methylphenyl)-20-(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135453156
6,11,16,21-tetraphenyl-26,28-dithia-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene
CID 10509030
2,12-dimethyl-7,17-diphenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;ethane;molecular hydrogen
CID 142937031
6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene
CID 46846032
15-(1-tert-butylpyridin-1-ium-4-yl)-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 136719254
5,10,20-tris(1-methylpyridin-1-ium-4-yl)-15-(1-tetradecylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 136722392
5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin
CID 135482049
15-[1-[(4-iodophenyl)methyl]pyridin-1-ium-4-yl]-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 136748944
10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-pyridin-4-yl-21,22-dihydroporphyrin trihexafluorophosphate
CID 10920254

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(1-methylpyridin-1-ium-3-yl)-12,17-bis(1-methylpyridin-1-ium-4-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaene?
The IUPAC name of 2,7-bis(1-methylpyridin-1-ium-3-yl)-12,17-bis(1-methylpyridin-1-ium-4-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaene (CID 10191051) is 2,7-bis(1-methylpyridin-1-ium-3-yl)-12,17-bis(1-methylpyridin-1-ium-4-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaene.
What is the SMILES notation for 2,7-bis(1-methylpyridin-1-ium-3-yl)-12,17-bis(1-methylpyridin-1-ium-4-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaene?
The canonical SMILES for 2,7-bis(1-methylpyridin-1-ium-3-yl)-12,17-bis(1-methylpyridin-1-ium-4-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaene is C[n+]1ccc(-c2c3nc(c(-c4ccc[n+](C)c4)c4ccc([nH]4)c(-c4ccc[n+](C)c4)c4ccc(s4)c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1.
What is the InChIKey of 2,7-bis(1-methylpyridin-1-ium-3-yl)-12,17-bis(1-methylpyridin-1-ium-4-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaene?
The InChIKey is RREYCWFXZSRVLM-IFYGFQPXSA-O. The full InChI is InChI=1S/C44H36N7S/c1-48-23-17-29(18-24-48)41-33-9-10-35(45-33)42(31-7-5-21-50(3)27-31)36-12-14-38(47-36)44(32-8-6-22-51(4)28-32)40-16-15-39(52-40)43(37-13-11-34(41)46-37)30-19-25-49(2)26-20-30/h5-28H,1-4H3/q+3/p+1/b42-35-,44-38-.
What are the key properties of 2,7-bis(1-methylpyridin-1-ium-3-yl)-12,17-bis(1-methylpyridin-1-ium-4-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaene?
2,7-bis(1-methylpyridin-1-ium-3-yl)-12,17-bis(1-methylpyridin-1-ium-4-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaene has a molecular weight of 695.90 g/mol, XLogP of 7.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(1-methylpyridin-1-ium-3-yl)-12,17-bis(1-methylpyridin-1-ium-4-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaene is sourced from PubChem (CID 10191051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).