3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene

C42H24N4OS — CID 155103140

IUPAC3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene
SMILESc1ccc(-c2nccc3c2sc2ccccc23)c(-c2ccccc2-n2c3ccccc3c3ccc4c(nc5oc6ccccc6n54)c32)c1
InChIInChI=1S/C42H24N4OS/c1-2-15-29(38-41-31(23-24-43-38)28-14-5-10-20-37(28)48-41)25(11-1)26-12-3-6-16-32(26)45-33-17-7-4-13-27(33)30-21-22-35-39(40(30)45)44-42-46(35)34-18-8-9-19-36(34)47-42/h1-24H
InChIKeyKQFJEKFMPSKFCB-UHFFFAOYSA-N
MW632.75 g/mol
LogP11.43
Rot. Bonds3

About 3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene

3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene (PubChem CID 155103140) has the molecular formula C42H24N4OS and a molecular weight of 632.75 g/mol. Its IUPAC name is 3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene.

Molecular Properties

Compound Name3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene
PubChem CID155103140
Molecular FormulaC42H24N4OS
Molecular Weight632.75 g/mol
Exact Mass632.17
IUPAC Name3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene
SMILESc1ccc(-c2nccc3c2sc2ccccc23)c(-c2ccccc2-n2c3ccccc3c3ccc4c(nc5oc6ccccc6n54)c32)c1
InChIInChI=1S/C42H24N4OS/c1-2-15-29(38-41-31(23-24-43-38)28-14-5-10-20-37(28)48-41)25(11-1)26-12-3-6-16-32(26)45-33-17-7-4-13-27(33)30-21-22-35-39(40(30)45)44-42-46(35)34-18-8-9-19-36(34)47-42/h1-24H
InChIKeyKQFJEKFMPSKFCB-UHFFFAOYSA-N
XLogP11.43
TPSA48.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene?
The IUPAC name of 3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene (CID 155103140) is 3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene.
What is the SMILES notation for 3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene?
The canonical SMILES for 3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene is c1ccc(-c2nccc3c2sc2ccccc23)c(-c2ccccc2-n2c3ccccc3c3ccc4c(nc5oc6ccccc6n54)c32)c1.
What is the InChIKey of 3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene?
The InChIKey is KQFJEKFMPSKFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4OS/c1-2-15-29(38-41-31(23-24-43-38)28-14-5-10-20-37(28)48-41)25(11-1)26-12-3-6-16-32(26)45-33-17-7-4-13-27(33)30-21-22-35-39(40(30)45)44-42-46(35)34-18-8-9-19-36(34)47-42/h1-24H.
What are the key properties of 3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene?
3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene has a molecular weight of 632.75 g/mol, XLogP of 11.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene is sourced from PubChem (CID 155103140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).