8-[24-(3-pyridin-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-[1]benzofuro[3,2-b]pyridine

C46H26N4OS — CID 118391192

IUPAC8-[24-(3-pyridin-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-[1]benzofuro[3,2-b]pyridine
SMILESc1ccc(-c2cccc(-n3c4ccccc4c4c5sc6c(ccc7c6c6ccccc6n7-c6ccc7oc8cccnc8c7c6)c5ccc43)c2)nc1
InChIInChI=1S/C46H26N4OS/c1-3-14-36-32(11-1)42-38(49(36)28-10-7-9-27(25-28)35-13-5-6-23-47-35)20-18-30-31-19-21-39-43(46(31)52-45(30)42)33-12-2-4-15-37(33)50(39)29-17-22-40-34(26-29)44-41(51-40)16-8-24-48-44/h1-26H
InChIKeyDVRCWXFGJRIYDW-UHFFFAOYSA-N
MW682.81 g/mol
LogP12.61
Rot. Bonds3

About 8-[24-(3-pyridin-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-[1]benzofuro[3,2-b]pyridine

8-[24-(3-pyridin-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-[1]benzofuro[3,2-b]pyridine (PubChem CID 118391192) has the molecular formula C46H26N4OS and a molecular weight of 682.81 g/mol. Its IUPAC name is 8-[24-(3-pyridin-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name8-[24-(3-pyridin-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-[1]benzofuro[3,2-b]pyridine
PubChem CID118391192
Molecular FormulaC46H26N4OS
Molecular Weight682.81 g/mol
Exact Mass682.18
IUPAC Name8-[24-(3-pyridin-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-[1]benzofuro[3,2-b]pyridine
SMILESc1ccc(-c2cccc(-n3c4ccccc4c4c5sc6c(ccc7c6c6ccccc6n7-c6ccc7oc8cccnc8c7c6)c5ccc43)c2)nc1
InChIInChI=1S/C46H26N4OS/c1-3-14-36-32(11-1)42-38(49(36)28-10-7-9-27(25-28)35-13-5-6-23-47-35)20-18-30-31-19-21-39-43(46(31)52-45(30)42)33-12-2-4-15-37(33)50(39)29-17-22-40-34(26-29)44-41(51-40)16-8-24-48-44/h1-26H
InChIKeyDVRCWXFGJRIYDW-UHFFFAOYSA-N
XLogP12.61
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.81
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[24-(3-pyridin-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-[1]benzofuro[3,2-b]pyridine with MolForge

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Related Compounds

8-(24-dibenzothiophen-2-yl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-[1]benzofuro[3,2-b]pyridine
CID 118391194
6,24-di(dibenzofuran-2-yl)-15-thia-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene
CID 118391196
9,14-bis(3-pyridin-2-ylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 118504672
8-[3-(3-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-b]pyridine
CID 122688012
8-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine
CID 90265549
7-(3-pyridin-2-ylphenyl)-[1]benzofuro[2,3-b]carbazole
CID 164802716
4-(3-pyridin-2-ylphenyl)-8-pyrido[3,2-b]indol-5-yl-[1]benzofuro[3,2-b]pyridine
CID 142336402
5-[3-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-2-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154413
5-[3-[6-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118939041
3-dibenzothiophen-2-yl-9-[3-[8-(3-pyridin-2-ylphenyl)dibenzofuran-2-yl]phenyl]carbazole
CID 71278025
8-(2-carbazol-9-ylphenyl)-[1]benzofuro[3,2-b]pyridine;8-(3-carbazol-9-ylphenyl)-[1]benzofuro[3,2-b]pyridine;8-(4-carbazol-9-ylphenyl)-[1]benzofuro[3,2-b]pyridine
CID 157260018
8-[3-[6-[3-([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]-9-phenylcarbazol-3-yl]phenyl]-[1]benzofuro[3,2-b]pyridine
CID 90265787

Frequently Asked Questions

What is the IUPAC name of 8-[24-(3-pyridin-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of 8-[24-(3-pyridin-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-[1]benzofuro[3,2-b]pyridine (CID 118391192) is 8-[24-(3-pyridin-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for 8-[24-(3-pyridin-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for 8-[24-(3-pyridin-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-[1]benzofuro[3,2-b]pyridine is c1ccc(-c2cccc(-n3c4ccccc4c4c5sc6c(ccc7c6c6ccccc6n7-c6ccc7oc8cccnc8c7c6)c5ccc43)c2)nc1.
What is the InChIKey of 8-[24-(3-pyridin-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-[1]benzofuro[3,2-b]pyridine?
The InChIKey is DVRCWXFGJRIYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4OS/c1-3-14-36-32(11-1)42-38(49(36)28-10-7-9-27(25-28)35-13-5-6-23-47-35)20-18-30-31-19-21-39-43(46(31)52-45(30)42)33-12-2-4-15-37(33)50(39)29-17-22-40-34(26-29)44-41(51-40)16-8-24-48-44/h1-26H.
What are the key properties of 8-[24-(3-pyridin-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-[1]benzofuro[3,2-b]pyridine?
8-[24-(3-pyridin-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-[1]benzofuro[3,2-b]pyridine has a molecular weight of 682.81 g/mol, XLogP of 12.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[24-(3-pyridin-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 118391192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).