12-[2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

C57H32N4OS — CID 167043802

IUPAC12-[2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
SMILESc1ccc2cc(-c3nc(-c4ccc5sc6ccccc6c5c4)nc(-c4cc5c(cc4-n4c6cc7ccccc7cc6c6ccc7ccccc7c64)oc4ccccc45)n3)ccc2c1
InChIInChI=1S/C57H32N4OS/c1-2-13-35-27-38(22-21-33(35)11-1)55-58-56(39-24-26-53-46(29-39)42-18-8-10-20-52(42)63-53)60-57(59-55)47-31-45-41-17-7-9-19-50(41)62-51(45)32-49(47)61-48-30-37-15-4-3-14-36(37)28-44(48)43-25-23-34-12-5-6-16-40(34)54(43)61/h1-32H
InChIKeyHQZRHQIBXWMTPD-UHFFFAOYSA-N
MW820.98 g/mol
LogP15.70
Rot. Bonds4

About 12-[2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

12-[2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (PubChem CID 167043802) has the molecular formula C57H32N4OS and a molecular weight of 820.98 g/mol. Its IUPAC name is 12-[2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

Molecular Properties

Compound Name12-[2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
PubChem CID167043802
Molecular FormulaC57H32N4OS
Molecular Weight820.98 g/mol
Exact Mass820.23
IUPAC Name12-[2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
SMILESc1ccc2cc(-c3nc(-c4ccc5sc6ccccc6c5c4)nc(-c4cc5c(cc4-n4c6cc7ccccc7cc6c6ccc7ccccc7c64)oc4ccccc45)n3)ccc2c1
InChIInChI=1S/C57H32N4OS/c1-2-13-35-27-38(22-21-33(35)11-1)55-58-56(39-24-26-53-46(29-39)42-18-8-10-20-52(42)63-53)60-57(59-55)47-31-45-41-17-7-9-19-50(41)62-51(45)32-49(47)61-48-30-37-15-4-3-14-36(37)28-44(48)43-25-23-34-12-5-6-16-40(34)54(43)61/h1-32H
InChIKeyHQZRHQIBXWMTPD-UHFFFAOYSA-N
XLogP15.70
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.98
LogP ≤ 515.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-[2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene with MolForge

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Related Compounds

12-[2-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 166700692
5-[2-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]benzo[b]carbazole
CID 166700326
12-[2-(4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 155035566
12-[8-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-5-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 163480180
12-[2-(4-carbazol-9-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 167347891
12-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 163958376
5-[3-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole
CID 167347352
12-[2-(4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 166700403
5-[8-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole
CID 155042232
5-[3-(4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]benzo[b]carbazole
CID 163771493
5-[3-[4-dibenzofuran-2-yl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]benzo[b]carbazole
CID 155034514
5-[2-[4-naphthalen-2-yl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole
CID 155043111

Frequently Asked Questions

What is the IUPAC name of 12-[2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The IUPAC name of 12-[2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (CID 167043802) is 12-[2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.
What is the SMILES notation for 12-[2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The canonical SMILES for 12-[2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is c1ccc2cc(-c3nc(-c4ccc5sc6ccccc6c5c4)nc(-c4cc5c(cc4-n4c6cc7ccccc7cc6c6ccc7ccccc7c64)oc4ccccc45)n3)ccc2c1.
What is the InChIKey of 12-[2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The InChIKey is HQZRHQIBXWMTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N4OS/c1-2-13-35-27-38(22-21-33(35)11-1)55-58-56(39-24-26-53-46(29-39)42-18-8-10-20-52(42)63-53)60-57(59-55)47-31-45-41-17-7-9-19-50(41)62-51(45)32-49(47)61-48-30-37-15-4-3-14-36(37)28-44(48)43-25-23-34-12-5-6-16-40(34)54(43)61/h1-32H.
What are the key properties of 12-[2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
12-[2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene has a molecular weight of 820.98 g/mol, XLogP of 15.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 167043802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).