9-dibenzothiophen-2-yl-14-phenyl-6-quinazolin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C44H26N4S — CID 122599824

IUPAC9-dibenzothiophen-2-yl-14-phenyl-6-quinazolin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
SMILESc1ccc(-n2c3ccccc3c3c4c5ccc(-c6ncc7ccccc7n6)cc5n(-c5ccc6sc7ccccc7c6c5)c4ccc32)cc1
InChIInChI=1S/C44H26N4S/c1-2-11-29(12-3-1)47-36-16-8-5-14-32(36)42-37(47)21-22-38-43(42)33-20-18-27(44-45-26-28-10-4-7-15-35(28)46-44)24-39(33)48(38)30-19-23-41-34(25-30)31-13-6-9-17-40(31)49-41/h1-26H
InChIKeyYKLLGTHXXCHYAU-UHFFFAOYSA-N
MW642.79 g/mol
LogP11.86
Rot. Bonds3

About 9-dibenzothiophen-2-yl-14-phenyl-6-quinazolin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

9-dibenzothiophen-2-yl-14-phenyl-6-quinazolin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 122599824) has the molecular formula C44H26N4S and a molecular weight of 642.79 g/mol. Its IUPAC name is 9-dibenzothiophen-2-yl-14-phenyl-6-quinazolin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

Compound Name9-dibenzothiophen-2-yl-14-phenyl-6-quinazolin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
PubChem CID122599824
Molecular FormulaC44H26N4S
Molecular Weight642.79 g/mol
Exact Mass642.19
IUPAC Name9-dibenzothiophen-2-yl-14-phenyl-6-quinazolin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
SMILESc1ccc(-n2c3ccccc3c3c4c5ccc(-c6ncc7ccccc7n6)cc5n(-c5ccc6sc7ccccc7c6c5)c4ccc32)cc1
InChIInChI=1S/C44H26N4S/c1-2-11-29(12-3-1)47-36-16-8-5-14-32(36)42-37(47)21-22-38-43(42)33-20-18-27(44-45-26-28-10-4-7-15-35(28)46-44)24-39(33)48(38)30-19-23-41-34(25-30)31-13-6-9-17-40(31)49-41/h1-26H
InChIKeyYKLLGTHXXCHYAU-UHFFFAOYSA-N
XLogP11.86
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-dibenzothiophen-2-yl-14-phenyl-6-quinazolin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-2-yl-14-phenyl-6-quinazolin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The IUPAC name of 9-dibenzothiophen-2-yl-14-phenyl-6-quinazolin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 122599824) is 9-dibenzothiophen-2-yl-14-phenyl-6-quinazolin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.
What is the SMILES notation for 9-dibenzothiophen-2-yl-14-phenyl-6-quinazolin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The canonical SMILES for 9-dibenzothiophen-2-yl-14-phenyl-6-quinazolin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is c1ccc(-n2c3ccccc3c3c4c5ccc(-c6ncc7ccccc7n6)cc5n(-c5ccc6sc7ccccc7c6c5)c4ccc32)cc1.
What is the InChIKey of 9-dibenzothiophen-2-yl-14-phenyl-6-quinazolin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The InChIKey is YKLLGTHXXCHYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4S/c1-2-11-29(12-3-1)47-36-16-8-5-14-32(36)42-37(47)21-22-38-43(42)33-20-18-27(44-45-26-28-10-4-7-15-35(28)46-44)24-39(33)48(38)30-19-23-41-34(25-30)31-13-6-9-17-40(31)49-41/h1-26H.
What are the key properties of 9-dibenzothiophen-2-yl-14-phenyl-6-quinazolin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
9-dibenzothiophen-2-yl-14-phenyl-6-quinazolin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 642.79 g/mol, XLogP of 11.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-2-yl-14-phenyl-6-quinazolin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 122599824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).