18-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-18,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene

C36H22N4S — CID 90267661

IUPAC18-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-18,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene
SMILESc1ccc(-n2ccc3c2ccc2c4ccc5c6ccccc6sc5c4n(-c4cccc(-c5cccnc5)n4)c23)cc1
InChIInChI=1S/C36H22N4S/c1-2-9-24(10-3-1)39-21-19-29-31(39)18-17-26-27-15-16-28-25-11-4-5-13-32(25)41-36(28)35(27)40(34(26)29)33-14-6-12-30(38-33)23-8-7-20-37-22-23/h1-22H
InChIKeyIGUGSJVKBPBQLM-UHFFFAOYSA-N
MW542.67 g/mol
LogP9.55
Rot. Bonds3

About 18-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-18,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene

18-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-18,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene (PubChem CID 90267661) has the molecular formula C36H22N4S and a molecular weight of 542.67 g/mol. Its IUPAC name is 18-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-18,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene.

Molecular Properties

Compound Name18-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-18,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene
PubChem CID90267661
Molecular FormulaC36H22N4S
Molecular Weight542.67 g/mol
Exact Mass542.16
IUPAC Name18-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-18,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene
SMILESc1ccc(-n2ccc3c2ccc2c4ccc5c6ccccc6sc5c4n(-c4cccc(-c5cccnc5)n4)c23)cc1
InChIInChI=1S/C36H22N4S/c1-2-9-24(10-3-1)39-21-19-29-31(39)18-17-26-27-15-16-28-25-11-4-5-13-32(25)41-36(28)35(27)40(34(26)29)33-14-6-12-30(38-33)23-8-7-20-37-22-23/h1-22H
InChIKeyIGUGSJVKBPBQLM-UHFFFAOYSA-N
XLogP9.55
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 18-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-18,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-18,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene?
The IUPAC name of 18-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-18,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene (CID 90267661) is 18-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-18,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene.
What is the SMILES notation for 18-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-18,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene?
The canonical SMILES for 18-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-18,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene is c1ccc(-n2ccc3c2ccc2c4ccc5c6ccccc6sc5c4n(-c4cccc(-c5cccnc5)n4)c23)cc1.
What is the InChIKey of 18-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-18,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene?
The InChIKey is IGUGSJVKBPBQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4S/c1-2-9-24(10-3-1)39-21-19-29-31(39)18-17-26-27-15-16-28-25-11-4-5-13-32(25)41-36(28)35(27)40(34(26)29)33-14-6-12-30(38-33)23-8-7-20-37-22-23/h1-22H.
What are the key properties of 18-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-18,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene?
18-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-18,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene has a molecular weight of 542.67 g/mol, XLogP of 9.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-18,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene is sourced from PubChem (CID 90267661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).