14-phenyl-5,18-bis(8-phenyldibenzofuran-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene

C60H35NO2S — CID 58004104

IUPAC14-phenyl-5,18-bis(8-phenyldibenzofuran-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
SMILESc1ccc(-c2ccc3oc4ccc(-c5ccc6sc7ccc8c(c9cc(-c%10ccc%11oc%12ccc(-c%13ccccc%13)cc%12c%11c%10)ccc9n8-c8ccccc8)c7c6c5)cc4c3c2)cc1
InChIInChI=1S/C60H35NO2S/c1-4-10-36(11-5-1)38-17-24-53-45(30-38)47-32-41(19-26-55(47)62-53)40-16-22-51-49(34-40)59-52(61(51)44-14-8-3-9-15-44)23-29-58-60(59)50-35-43(21-28-57(50)64-58)42-20-27-56-48(33-42)46-31-39(18-25-54(46)63-56)37-12-6-2-7-13-37/h1-35H
InChIKeyDIQOBCGPPDOWFM-UHFFFAOYSA-N
MW834.01 g/mol
LogP17.62
Rot. Bonds5

About 14-phenyl-5,18-bis(8-phenyldibenzofuran-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene

14-phenyl-5,18-bis(8-phenyldibenzofuran-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene (PubChem CID 58004104) has the molecular formula C60H35NO2S and a molecular weight of 834.01 g/mol. Its IUPAC name is 14-phenyl-5,18-bis(8-phenyldibenzofuran-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name14-phenyl-5,18-bis(8-phenyldibenzofuran-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
PubChem CID58004104
Molecular FormulaC60H35NO2S
Molecular Weight834.01 g/mol
Exact Mass833.24
IUPAC Name14-phenyl-5,18-bis(8-phenyldibenzofuran-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
SMILESc1ccc(-c2ccc3oc4ccc(-c5ccc6sc7ccc8c(c9cc(-c%10ccc%11oc%12ccc(-c%13ccccc%13)cc%12c%11c%10)ccc9n8-c8ccccc8)c7c6c5)cc4c3c2)cc1
InChIInChI=1S/C60H35NO2S/c1-4-10-36(11-5-1)38-17-24-53-45(30-38)47-32-41(19-26-55(47)62-53)40-16-22-51-49(34-40)59-52(61(51)44-14-8-3-9-15-44)23-29-58-60(59)50-35-43(21-28-57(50)64-58)42-20-27-56-48(33-42)46-31-39(18-25-54(46)63-56)37-12-6-2-7-13-37/h1-35H
InChIKeyDIQOBCGPPDOWFM-UHFFFAOYSA-N
XLogP17.62
TPSA31.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.01
LogP ≤ 517.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-phenyl-5,18-bis(8-phenyldibenzofuran-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-phenyl-5,18-bis(8-phenyldibenzofuran-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene?
The IUPAC name of 14-phenyl-5,18-bis(8-phenyldibenzofuran-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene (CID 58004104) is 14-phenyl-5,18-bis(8-phenyldibenzofuran-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene.
What is the SMILES notation for 14-phenyl-5,18-bis(8-phenyldibenzofuran-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene?
The canonical SMILES for 14-phenyl-5,18-bis(8-phenyldibenzofuran-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene is c1ccc(-c2ccc3oc4ccc(-c5ccc6sc7ccc8c(c9cc(-c%10ccc%11oc%12ccc(-c%13ccccc%13)cc%12c%11c%10)ccc9n8-c8ccccc8)c7c6c5)cc4c3c2)cc1.
What is the InChIKey of 14-phenyl-5,18-bis(8-phenyldibenzofuran-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene?
The InChIKey is DIQOBCGPPDOWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35NO2S/c1-4-10-36(11-5-1)38-17-24-53-45(30-38)47-32-41(19-26-55(47)62-53)40-16-22-51-49(34-40)59-52(61(51)44-14-8-3-9-15-44)23-29-58-60(59)50-35-43(21-28-57(50)64-58)42-20-27-56-48(33-42)46-31-39(18-25-54(46)63-56)37-12-6-2-7-13-37/h1-35H.
What are the key properties of 14-phenyl-5,18-bis(8-phenyldibenzofuran-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene?
14-phenyl-5,18-bis(8-phenyldibenzofuran-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene has a molecular weight of 834.01 g/mol, XLogP of 17.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-phenyl-5,18-bis(8-phenyldibenzofuran-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene is sourced from PubChem (CID 58004104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).