17-phenyl-23-(4-phenylquinazolin-2-yl)-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene

C40H24N4S — CID 90267136

IUPAC17-phenyl-23-(4-phenylquinazolin-2-yl)-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene
SMILESc1ccc(-c2nc(-n3c4cc5ccn(-c6ccccc6)c5cc4c4ccc5c6ccccc6sc5c43)nc3ccccc23)cc1
InChIInChI=1S/C40H24N4S/c1-3-11-25(12-4-1)37-31-16-7-9-17-33(31)41-40(42-37)44-35-23-26-21-22-43(27-13-5-2-6-14-27)34(26)24-32(35)29-19-20-30-28-15-8-10-18-36(28)45-39(30)38(29)44/h1-24H
InChIKeyCZVSDPQMPJHCSY-UHFFFAOYSA-N
MW592.73 g/mol
LogP10.71
Rot. Bonds3

About 17-phenyl-23-(4-phenylquinazolin-2-yl)-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene

17-phenyl-23-(4-phenylquinazolin-2-yl)-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene (PubChem CID 90267136) has the molecular formula C40H24N4S and a molecular weight of 592.73 g/mol. Its IUPAC name is 17-phenyl-23-(4-phenylquinazolin-2-yl)-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene.

Molecular Properties

Compound Name17-phenyl-23-(4-phenylquinazolin-2-yl)-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene
PubChem CID90267136
Molecular FormulaC40H24N4S
Molecular Weight592.73 g/mol
Exact Mass592.17
IUPAC Name17-phenyl-23-(4-phenylquinazolin-2-yl)-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene
SMILESc1ccc(-c2nc(-n3c4cc5ccn(-c6ccccc6)c5cc4c4ccc5c6ccccc6sc5c43)nc3ccccc23)cc1
InChIInChI=1S/C40H24N4S/c1-3-11-25(12-4-1)37-31-16-7-9-17-33(31)41-40(42-37)44-35-23-26-21-22-43(27-13-5-2-6-14-27)34(26)24-32(35)29-19-20-30-28-15-8-10-18-36(28)45-39(30)38(29)44/h1-24H
InChIKeyCZVSDPQMPJHCSY-UHFFFAOYSA-N
XLogP10.71
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 17-phenyl-23-(4-phenylquinazolin-2-yl)-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-phenyl-23-(4-phenylquinazolin-2-yl)-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene?
The IUPAC name of 17-phenyl-23-(4-phenylquinazolin-2-yl)-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene (CID 90267136) is 17-phenyl-23-(4-phenylquinazolin-2-yl)-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene.
What is the SMILES notation for 17-phenyl-23-(4-phenylquinazolin-2-yl)-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene?
The canonical SMILES for 17-phenyl-23-(4-phenylquinazolin-2-yl)-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene is c1ccc(-c2nc(-n3c4cc5ccn(-c6ccccc6)c5cc4c4ccc5c6ccccc6sc5c43)nc3ccccc23)cc1.
What is the InChIKey of 17-phenyl-23-(4-phenylquinazolin-2-yl)-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene?
The InChIKey is CZVSDPQMPJHCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4S/c1-3-11-25(12-4-1)37-31-16-7-9-17-33(31)41-40(42-37)44-35-23-26-21-22-43(27-13-5-2-6-14-27)34(26)24-32(35)29-19-20-30-28-15-8-10-18-36(28)45-39(30)38(29)44/h1-24H.
What are the key properties of 17-phenyl-23-(4-phenylquinazolin-2-yl)-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene?
17-phenyl-23-(4-phenylquinazolin-2-yl)-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene has a molecular weight of 592.73 g/mol, XLogP of 10.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-phenyl-23-(4-phenylquinazolin-2-yl)-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene is sourced from PubChem (CID 90267136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).