6-[4-(12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-23-yl)phenyl]-12-oxa-14,19,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15(20),16,18-decaene

C44H23N5OS — CID 156515423

IUPAC6-[4-(12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-23-yl)phenyl]-12-oxa-14,19,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15(20),16,18-decaene
SMILESc1ccc2c(c1)ccc1sc3c(cc(-c4ccc(-c5ccc6c(ccc7oc8nc9cccnc9nc8c76)c5)cc4)n4c5ccccc5nc34)c12
InChIInChI=1S/C44H23N5OS/c1-2-7-29-25(6-1)17-20-37-38(29)31-23-35(49-34-10-4-3-8-32(34)46-43(49)41(31)51-37)26-13-11-24(12-14-26)27-15-18-30-28(22-27)16-19-36-39(30)40-44(50-36)47-33-9-5-21-45-42(33)48-40/h1-23H
InChIKeyRDHHHQQQQKAKIA-UHFFFAOYSA-N
MW669.77 g/mol
LogP11.73
Rot. Bonds2

About 6-[4-(12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-23-yl)phenyl]-12-oxa-14,19,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15(20),16,18-decaene

6-[4-(12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-23-yl)phenyl]-12-oxa-14,19,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15(20),16,18-decaene (PubChem CID 156515423) has the molecular formula C44H23N5OS and a molecular weight of 669.77 g/mol. Its IUPAC name is 6-[4-(12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-23-yl)phenyl]-12-oxa-14,19,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15(20),16,18-decaene.

Molecular Properties

Compound Name6-[4-(12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-23-yl)phenyl]-12-oxa-14,19,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15(20),16,18-decaene
PubChem CID156515423
Molecular FormulaC44H23N5OS
Molecular Weight669.77 g/mol
Exact Mass669.16
IUPAC Name6-[4-(12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-23-yl)phenyl]-12-oxa-14,19,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15(20),16,18-decaene
SMILESc1ccc2c(c1)ccc1sc3c(cc(-c4ccc(-c5ccc6c(ccc7oc8nc9cccnc9nc8c76)c5)cc4)n4c5ccccc5nc34)c12
InChIInChI=1S/C44H23N5OS/c1-2-7-29-25(6-1)17-20-37-38(29)31-23-35(49-34-10-4-3-8-32(34)46-43(49)41(31)51-37)26-13-11-24(12-14-26)27-15-18-30-28(22-27)16-19-36-39(30)40-44(50-36)47-33-9-5-21-45-42(33)48-40/h1-23H
InChIKeyRDHHHQQQQKAKIA-UHFFFAOYSA-N
XLogP11.73
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.77
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[4-(12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-23-yl)phenyl]-12-oxa-14,19,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15(20),16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-23-yl)phenyl]-12-oxa-14,19,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15(20),16,18-decaene?
The IUPAC name of 6-[4-(12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-23-yl)phenyl]-12-oxa-14,19,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15(20),16,18-decaene (CID 156515423) is 6-[4-(12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-23-yl)phenyl]-12-oxa-14,19,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15(20),16,18-decaene.
What is the SMILES notation for 6-[4-(12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-23-yl)phenyl]-12-oxa-14,19,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15(20),16,18-decaene?
The canonical SMILES for 6-[4-(12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-23-yl)phenyl]-12-oxa-14,19,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15(20),16,18-decaene is c1ccc2c(c1)ccc1sc3c(cc(-c4ccc(-c5ccc6c(ccc7oc8nc9cccnc9nc8c76)c5)cc4)n4c5ccccc5nc34)c12.
What is the InChIKey of 6-[4-(12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-23-yl)phenyl]-12-oxa-14,19,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15(20),16,18-decaene?
The InChIKey is RDHHHQQQQKAKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23N5OS/c1-2-7-29-25(6-1)17-20-37-38(29)31-23-35(49-34-10-4-3-8-32(34)46-43(49)41(31)51-37)26-13-11-24(12-14-26)27-15-18-30-28(22-27)16-19-36-39(30)40-44(50-36)47-33-9-5-21-45-42(33)48-40/h1-23H.
What are the key properties of 6-[4-(12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-23-yl)phenyl]-12-oxa-14,19,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15(20),16,18-decaene?
6-[4-(12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-23-yl)phenyl]-12-oxa-14,19,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15(20),16,18-decaene has a molecular weight of 669.77 g/mol, XLogP of 11.73, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(12-thia-15,22-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-23-yl)phenyl]-12-oxa-14,19,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15(20),16,18-decaene is sourced from PubChem (CID 156515423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).