19-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-19,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,20-decaene

C36H22N4S — CID 90267359

IUPAC19-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-19,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,20-decaene
SMILESc1ccc(-n2ccc3cc4c5ccc6c7ccccc7sc6c5n(-c5cccc(-c6cccnc6)n5)c4cc32)cc1
InChIInChI=1S/C36H22N4S/c1-2-9-25(10-3-1)39-19-17-23-20-29-27-15-16-28-26-11-4-5-13-33(26)41-36(28)35(27)40(32(29)21-31(23)39)34-14-6-12-30(38-34)24-8-7-18-37-22-24/h1-22H
InChIKeyBHGGHISZWPBILW-UHFFFAOYSA-N
MW542.67 g/mol
LogP9.55
Rot. Bonds3

About 19-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-19,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,20-decaene

19-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-19,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,20-decaene (PubChem CID 90267359) has the molecular formula C36H22N4S and a molecular weight of 542.67 g/mol. Its IUPAC name is 19-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-19,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,20-decaene.

Molecular Properties

Compound Name19-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-19,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,20-decaene
PubChem CID90267359
Molecular FormulaC36H22N4S
Molecular Weight542.67 g/mol
Exact Mass542.16
IUPAC Name19-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-19,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,20-decaene
SMILESc1ccc(-n2ccc3cc4c5ccc6c7ccccc7sc6c5n(-c5cccc(-c6cccnc6)n5)c4cc32)cc1
InChIInChI=1S/C36H22N4S/c1-2-9-25(10-3-1)39-19-17-23-20-29-27-15-16-28-26-11-4-5-13-33(26)41-36(28)35(27)40(32(29)21-31(23)39)34-14-6-12-30(38-34)24-8-7-18-37-22-24/h1-22H
InChIKeyBHGGHISZWPBILW-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 19-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-19,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-19,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,20-decaene?
The IUPAC name of 19-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-19,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,20-decaene (CID 90267359) is 19-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-19,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,20-decaene.
What is the SMILES notation for 19-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-19,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,20-decaene?
The canonical SMILES for 19-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-19,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,20-decaene is c1ccc(-n2ccc3cc4c5ccc6c7ccccc7sc6c5n(-c5cccc(-c6cccnc6)n5)c4cc32)cc1.
What is the InChIKey of 19-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-19,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,20-decaene?
The InChIKey is BHGGHISZWPBILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4S/c1-2-9-25(10-3-1)39-19-17-23-20-29-27-15-16-28-26-11-4-5-13-33(26)41-36(28)35(27)40(32(29)21-31(23)39)34-14-6-12-30(38-34)24-8-7-18-37-22-24/h1-22H.
What are the key properties of 19-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-19,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,20-decaene?
19-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-19,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,20-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 19-phenyl-23-(6-pyridin-3-yl-2-pyridinyl)-3-thia-19,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,20-decaene is sourced from PubChem (CID 90267359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).