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20-phenyl-14-(6-pyridin-3-yl-2-pyridinyl)-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene

C36H22N4S — CID 90267109

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC20-phenyl-14-(6-pyridin-3-yl-2-pyridinyl)-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene
SMILESc1ccc(-n2ccc3cc4c(cc32)c2cc3c(cc2n4-c2cccc(-c4cccnc4)n2)sc2ccccc23)cc1
InChIInChI=1S/C36H22N4S/c1-2-9-25(10-3-1)39-17-15-23-18-32-28(20-31(23)39)27-19-29-26-11-4-5-13-34(26)41-35(29)21-33(27)40(32)36-14-6-12-30(38-36)24-8-7-16-37-22-24/h1-22H
InChIKeyIDMBFTHCMMDMIK-UHFFFAOYSA-N
MW542.67 g/mol
LogP9.55
Rot. Bonds3

About 20-phenyl-14-(6-pyridin-3-yl-2-pyridinyl)-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene

20-phenyl-14-(6-pyridin-3-yl-2-pyridinyl)-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene (PubChem CID 90267109) has the molecular formula C36H22N4S and a molecular weight of 542.67 g/mol. Its IUPAC name is 20-phenyl-14-(6-pyridin-3-yl-2-pyridinyl)-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene.

Molecular Properties

Compound Name20-phenyl-14-(6-pyridin-3-yl-2-pyridinyl)-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene
PubChem CID90267109
Molecular FormulaC36H22N4S
Molecular Weight542.67 g/mol
Exact Mass542.16
IUPAC Name20-phenyl-14-(6-pyridin-3-yl-2-pyridinyl)-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene
SMILESc1ccc(-n2ccc3cc4c(cc32)c2cc3c(cc2n4-c2cccc(-c4cccnc4)n2)sc2ccccc23)cc1
InChIInChI=1S/C36H22N4S/c1-2-9-25(10-3-1)39-17-15-23-18-32-28(20-31(23)39)27-19-29-26-11-4-5-13-34(26)41-35(29)21-33(27)40(32)36-14-6-12-30(38-36)24-8-7-16-37-22-24/h1-22H
InChIKeyIDMBFTHCMMDMIK-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 20-phenyl-14-(6-pyridin-3-yl-2-pyridinyl)-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-phenyl-14-(6-pyridin-3-yl-2-pyridinyl)-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene?
The IUPAC name of 20-phenyl-14-(6-pyridin-3-yl-2-pyridinyl)-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene (CID 90267109) is 20-phenyl-14-(6-pyridin-3-yl-2-pyridinyl)-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene.
What is the SMILES notation for 20-phenyl-14-(6-pyridin-3-yl-2-pyridinyl)-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene?
The canonical SMILES for 20-phenyl-14-(6-pyridin-3-yl-2-pyridinyl)-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene is c1ccc(-n2ccc3cc4c(cc32)c2cc3c(cc2n4-c2cccc(-c4cccnc4)n2)sc2ccccc23)cc1.
What is the InChIKey of 20-phenyl-14-(6-pyridin-3-yl-2-pyridinyl)-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene?
The InChIKey is IDMBFTHCMMDMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4S/c1-2-9-25(10-3-1)39-17-15-23-18-32-28(20-31(23)39)27-19-29-26-11-4-5-13-34(26)41-35(29)21-33(27)40(32)36-14-6-12-30(38-36)24-8-7-16-37-22-24/h1-22H.
What are the key properties of 20-phenyl-14-(6-pyridin-3-yl-2-pyridinyl)-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene?
20-phenyl-14-(6-pyridin-3-yl-2-pyridinyl)-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-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 20-phenyl-14-(6-pyridin-3-yl-2-pyridinyl)-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene is sourced from PubChem (CID 90267109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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