6-methyl-2-[23-(6-methylimidazo[1,2-a]pyridin-2-yl)-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6(11),7,9,13,15,18(26),20(25),21,23,27-tridecaen-9-yl]imidazo[1,2-a]pyridine

C42H26N4S2 — CID 58426643

IUPAC6-methyl-2-[23-(6-methylimidazo[1,2-a]pyridin-2-yl)-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6(11),7,9,13,15,18(26),20(25),21,23,27-tridecaen-9-yl]imidazo[1,2-a]pyridine
SMILESCc1ccc2nc(-c3ccc4sc5c6cc7ccc8c9cc(-c%10cn%11cc(C)ccc%11n%10)ccc9sc8c7cc6ccc5c4c3)cn2c1
InChIInChI=1S/C42H26N4S2/c1-23-3-13-39-43-35(21-45(39)19-23)27-7-11-37-33(17-27)29-9-5-25-16-32-26(15-31(25)41(29)47-37)6-10-30-34-18-28(8-12-38(34)48-42(30)32)36-22-46-20-24(2)4-14-40(46)44-36/h3-22H,1-2H3
InChIKeyBHGPAWCDOCPQIL-UHFFFAOYSA-N
MW650.83 g/mol
LogP11.98
Rot. Bonds2

About 6-methyl-2-[23-(6-methylimidazo[1,2-a]pyridin-2-yl)-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6(11),7,9,13,15,18(26),20(25),21,23,27-tridecaen-9-yl]imidazo[1,2-a]pyridine

6-methyl-2-[23-(6-methylimidazo[1,2-a]pyridin-2-yl)-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6(11),7,9,13,15,18(26),20(25),21,23,27-tridecaen-9-yl]imidazo[1,2-a]pyridine (PubChem CID 58426643) has the molecular formula C42H26N4S2 and a molecular weight of 650.83 g/mol. Its IUPAC name is 6-methyl-2-[23-(6-methylimidazo[1,2-a]pyridin-2-yl)-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6(11),7,9,13,15,18(26),20(25),21,23,27-tridecaen-9-yl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name6-methyl-2-[23-(6-methylimidazo[1,2-a]pyridin-2-yl)-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6(11),7,9,13,15,18(26),20(25),21,23,27-tridecaen-9-yl]imidazo[1,2-a]pyridine
PubChem CID58426643
Molecular FormulaC42H26N4S2
Molecular Weight650.83 g/mol
Exact Mass650.16
IUPAC Name6-methyl-2-[23-(6-methylimidazo[1,2-a]pyridin-2-yl)-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6(11),7,9,13,15,18(26),20(25),21,23,27-tridecaen-9-yl]imidazo[1,2-a]pyridine
SMILESCc1ccc2nc(-c3ccc4sc5c6cc7ccc8c9cc(-c%10cn%11cc(C)ccc%11n%10)ccc9sc8c7cc6ccc5c4c3)cn2c1
InChIInChI=1S/C42H26N4S2/c1-23-3-13-39-43-35(21-45(39)19-23)27-7-11-37-33(17-27)29-9-5-25-16-32-26(15-31(25)41(29)47-37)6-10-30-34-18-28(8-12-38(34)48-42(30)32)36-22-46-20-24(2)4-14-40(46)44-36/h3-22H,1-2H3
InChIKeyBHGPAWCDOCPQIL-UHFFFAOYSA-N
XLogP11.98
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[23-(6-methylimidazo[1,2-a]pyridin-2-yl)-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6(11),7,9,13,15,18(26),20(25),21,23,27-tridecaen-9-yl]imidazo[1,2-a]pyridine?
The IUPAC name of 6-methyl-2-[23-(6-methylimidazo[1,2-a]pyridin-2-yl)-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6(11),7,9,13,15,18(26),20(25),21,23,27-tridecaen-9-yl]imidazo[1,2-a]pyridine (CID 58426643) is 6-methyl-2-[23-(6-methylimidazo[1,2-a]pyridin-2-yl)-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6(11),7,9,13,15,18(26),20(25),21,23,27-tridecaen-9-yl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 6-methyl-2-[23-(6-methylimidazo[1,2-a]pyridin-2-yl)-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6(11),7,9,13,15,18(26),20(25),21,23,27-tridecaen-9-yl]imidazo[1,2-a]pyridine?
The canonical SMILES for 6-methyl-2-[23-(6-methylimidazo[1,2-a]pyridin-2-yl)-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6(11),7,9,13,15,18(26),20(25),21,23,27-tridecaen-9-yl]imidazo[1,2-a]pyridine is Cc1ccc2nc(-c3ccc4sc5c6cc7ccc8c9cc(-c%10cn%11cc(C)ccc%11n%10)ccc9sc8c7cc6ccc5c4c3)cn2c1.
What is the InChIKey of 6-methyl-2-[23-(6-methylimidazo[1,2-a]pyridin-2-yl)-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6(11),7,9,13,15,18(26),20(25),21,23,27-tridecaen-9-yl]imidazo[1,2-a]pyridine?
The InChIKey is BHGPAWCDOCPQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4S2/c1-23-3-13-39-43-35(21-45(39)19-23)27-7-11-37-33(17-27)29-9-5-25-16-32-26(15-31(25)41(29)47-37)6-10-30-34-18-28(8-12-38(34)48-42(30)32)36-22-46-20-24(2)4-14-40(46)44-36/h3-22H,1-2H3.
What are the key properties of 6-methyl-2-[23-(6-methylimidazo[1,2-a]pyridin-2-yl)-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6(11),7,9,13,15,18(26),20(25),21,23,27-tridecaen-9-yl]imidazo[1,2-a]pyridine?
6-methyl-2-[23-(6-methylimidazo[1,2-a]pyridin-2-yl)-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6(11),7,9,13,15,18(26),20(25),21,23,27-tridecaen-9-yl]imidazo[1,2-a]pyridine has a molecular weight of 650.83 g/mol, XLogP of 11.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[23-(6-methylimidazo[1,2-a]pyridin-2-yl)-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6(11),7,9,13,15,18(26),20(25),21,23,27-tridecaen-9-yl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 58426643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).