12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-7-[12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-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(19),15,17,20-decaen-18-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C126H66N8O2S4 — CID 163644582

About 12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-7-[12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-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(19),15,17,20-decaen-18-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-7-[12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-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(19),15,17,20-decaen-18-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 163644582) has the molecular formula C126H66N8O2S4 and a molecular weight of 1852.24 g/mol. Its IUPAC name is 12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-7-[12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-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(19),15,17,20-decaen-18-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-7-[12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-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(19),15,17,20-decaen-18-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 163644582
• Molecular Formula: C126H66N8O2S4
• Molecular Weight: 1852.24 g/mol
• Exact Mass: 1850.42
• IUPAC Name: 12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-7-[12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-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(19),15,17,20-decaen-18-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc2cc3c(cc2c1)c1ccc2c(-c4ccc5cc6c7ccc8ccccc8c7n(-c7ccc8cc(-c9nc(-c%10ccc%11c(c%10)sc%10ccccc%10%11)nc(-c%10cccc%11c%10sc%10ccccc%10%11)n9)c9oc%10ccccc%10c9c8c7)c6cc5c4)cccc2c1n3-c1ccc2c(c1)cc(-c1nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3cccc4c3sc3ccccc34)n1)c1oc3ccccc3c12
• InChI: InChI=1S/C126H66N8O2S4/c1-2-22-69-62-103-99(58-68(69)21-1)91-55-54-82-79(30-17-31-89(82)116(91)133(103)77-49-53-80-76(57-77)61-102(117-113(80)94-28-5-11-36-105(94)135-117)126-130-122(74-47-51-88-84-25-8-14-39-108(84)138-112(88)65-74)128-124(132-126)97-35-19-33-93-86-27-10-16-41-110(86)140-120(93)97)71-43-42-70-59-100-90-52-45-67-20-3-4-23-81(67)115(90)134(104(100)63-75(70)56-71)78-48-44-72-60-101(118-114(98(72)66-78)95-29-6-12-37-106(95)136-118)125-129-121(73-46-50-87-83-24-7-13-38-107(83)137-111(87)64-73)127-123(131-125)96-34-18-32-92-85-26-9-15-40-109(85)139-119(92)96/h1-66H
• InChIKey: IHEABIJPPVRDHF-UHFFFAOYSA-N
• XLogP: 36.11
• TPSA: 113.48 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1852.24
LogP ≤ 5	36.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-7-[12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-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(19),15,17,20-decaen-18-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-7-[12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-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(19),15,17,20-decaen-18-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 163644582) is 12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-7-[12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-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(19),15,17,20-decaen-18-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-7-[12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-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(19),15,17,20-decaen-18-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-7-[12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-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(19),15,17,20-decaen-18-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc2cc3c(cc2c1)c1ccc2c(-c4ccc5cc6c7ccc8ccccc8c7n(-c7ccc8cc(-c9nc(-c%10ccc%11c(c%10)sc%10ccccc%10%11)nc(-c%10cccc%11c%10sc%10ccccc%10%11)n9)c9oc%10ccccc%10c9c8c7)c6cc5c4)cccc2c1n3-c1ccc2c(c1)cc(-c1nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3cccc4c3sc3ccccc34)n1)c1oc3ccccc3c12.

What is the InChIKey of 12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-7-[12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-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(19),15,17,20-decaen-18-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is IHEABIJPPVRDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H66N8O2S4/c1-2-22-69-62-103-99(58-68(69)21-1)91-55-54-82-79(30-17-31-89(82)116(91)133(103)77-49-53-80-76(57-77)61-102(117-113(80)94-28-5-11-36-105(94)135-117)126-130-122(74-47-51-88-84-25-8-14-39-108(84)138-112(88)65-74)128-124(132-126)97-35-19-33-93-86-27-10-16-41-110(86)140-120(93)97)71-43-42-70-59-100-90-52-45-67-20-3-4-23-81(67)115(90)134(104(100)63-75(70)56-71)78-48-44-72-60-101(118-114(98(72)66-78)95-29-6-12-37-106(95)136-118)125-129-121(73-46-50-87-83-24-7-13-38-107(83)137-111(87)64-73)127-123(131-125)96-34-18-32-92-85-26-9-15-40-109(85)139-119(92)96/h1-66H.

What are the key properties of 12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-7-[12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-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(19),15,17,20-decaen-18-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-7-[12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-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(19),15,17,20-decaen-18-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 1852.24 g/mol, XLogP of 36.11, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-7-[12-[6-(4-dibenzothiophen-3-yl-6-dibenzothiophen-4-yl-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(19),15,17,20-decaen-18-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 163644582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).