12-[4-(4-dibenzofuran-3-yl-6-dibenzofuran-4-ylpyrimidin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C60H33N3O2S — CID 163686217

IUPAC12-[4-(4-dibenzofuran-3-yl-6-dibenzofuran-4-ylpyrimidin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

SMILESc1ccc2c(c1)ccc1c2c2ccc3ccccc3c2n1-c1cc(-c2nc(-c3ccc4c(c3)oc3ccccc34)cc(-c3cccc4c3oc3ccccc34)n2)c2sc3ccccc3c2c1

InChIInChI=1S/C60H33N3O2S/c1-3-14-38-34(12-1)26-29-51-56(38)46-28-24-35-13-2-4-15-39(35)57(46)63(51)37-31-47-43-18-7-10-23-55(43)66-59(47)48(32-37)60-61-49(36-25-27-42-40-16-5-8-21-52(40)64-54(42)30-36)33-50(62-60)45-20-11-19-44-41-17-6-9-22-53(41)65-58(44)45/h1-33H

InChIKeyLISMAJSWQJCIRM-UHFFFAOYSA-N

MW860.01 g/mol

LogP17.05

Rot. Bonds4

About 12-[4-(4-dibenzofuran-3-yl-6-dibenzofuran-4-ylpyrimidin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-(4-dibenzofuran-3-yl-6-dibenzofuran-4-ylpyrimidin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 163686217) has the molecular formula C60H33N3O2S and a molecular weight of 860.01 g/mol. Its IUPAC name is 12-[4-(4-dibenzofuran-3-yl-6-dibenzofuran-4-ylpyrimidin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name	12-[4-(4-dibenzofuran-3-yl-6-dibenzofuran-4-ylpyrimidin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID	163686217
Molecular Formula	C60H33N3O2S
Molecular Weight	860.01 g/mol
Exact Mass	859.23
IUPAC Name	12-[4-(4-dibenzofuran-3-yl-6-dibenzofuran-4-ylpyrimidin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILES	c1ccc2c(c1)ccc1c2c2ccc3ccccc3c2n1-c1cc(-c2nc(-c3ccc4c(c3)oc3ccccc34)cc(-c3cccc4c3oc3ccccc34)n2)c2sc3ccccc3c2c1
InChI	InChI=1S/C60H33N3O2S/c1-3-14-38-34(12-1)26-29-51-56(38)46-28-24-35-13-2-4-15-39(35)57(46)63(51)37-31-47-43-18-7-10-23-55(43)66-59(47)48(32-37)60-61-49(36-25-27-42-40-16-5-8-21-52(40)64-54(42)30-36)33-50(62-60)45-20-11-19-44-41-17-6-9-22-53(41)65-58(44)45/h1-33H
InChIKey	LISMAJSWQJCIRM-UHFFFAOYSA-N
XLogP	17.05
TPSA	56.99 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.01
LogP ≤ 5	17.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-dibenzofuran-3-yl-6-dibenzofuran-4-ylpyrimidin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[4-(4-dibenzofuran-3-yl-6-dibenzofuran-4-ylpyrimidin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 163686217) is 12-[4-(4-dibenzofuran-3-yl-6-dibenzofuran-4-ylpyrimidin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[4-(4-dibenzofuran-3-yl-6-dibenzofuran-4-ylpyrimidin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[4-(4-dibenzofuran-3-yl-6-dibenzofuran-4-ylpyrimidin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc2c(c1)ccc1c2c2ccc3ccccc3c2n1-c1cc(-c2nc(-c3ccc4c(c3)oc3ccccc34)cc(-c3cccc4c3oc3ccccc34)n2)c2sc3ccccc3c2c1.

What is the InChIKey of 12-[4-(4-dibenzofuran-3-yl-6-dibenzofuran-4-ylpyrimidin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is LISMAJSWQJCIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H33N3O2S/c1-3-14-38-34(12-1)26-29-51-56(38)46-28-24-35-13-2-4-15-39(35)57(46)63(51)37-31-47-43-18-7-10-23-55(43)66-59(47)48(32-37)60-61-49(36-25-27-42-40-16-5-8-21-52(40)64-54(42)30-36)33-50(62-60)45-20-11-19-44-41-17-6-9-22-53(41)65-58(44)45/h1-33H.

What are the key properties of 12-[4-(4-dibenzofuran-3-yl-6-dibenzofuran-4-ylpyrimidin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[4-(4-dibenzofuran-3-yl-6-dibenzofuran-4-ylpyrimidin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 860.01 g/mol, XLogP of 17.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4-dibenzofuran-3-yl-6-dibenzofuran-4-ylpyrimidin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 163686217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).