9-[4-[4-[7,9-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-6,8-dicyano-1,3,4-triphenyldibenzofuran-2-yl]phenyl]phenyl]-4-[11-[14-[2,3-dicyano-1-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)dibenzofuran-4-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl]-[1]benzothiolo[3,2-c]carbazol-5-yl]-6,7,8-triphenyldibenzofuran-1,2,3-tricarbonitrile

C181H90N12O5S3 — CID 146563481

About 9-[4-[4-[7,9-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-6,8-dicyano-1,3,4-triphenyldibenzofuran-2-yl]phenyl]phenyl]-4-[11-[14-[2,3-dicyano-1-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)dibenzofuran-4-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl]-[1]benzothiolo[3,2-c]carbazol-5-yl]-6,7,8-triphenyldibenzofuran-1,2,3-tricarbonitrile

9-[4-[4-[7,9-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-6,8-dicyano-1,3,4-triphenyldibenzofuran-2-yl]phenyl]phenyl]-4-[11-[14-[2,3-dicyano-1-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)dibenzofuran-4-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl]-[1]benzothiolo[3,2-c]carbazol-5-yl]-6,7,8-triphenyldibenzofuran-1,2,3-tricarbonitrile (PubChem CID 146563481) has the molecular formula C181H90N12O5S3 and a molecular weight of 2608.99 g/mol. Its IUPAC name is 9-[4-[4-[7,9-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-6,8-dicyano-1,3,4-triphenyldibenzofuran-2-yl]phenyl]phenyl]-4-[11-[14-[2,3-dicyano-1-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)dibenzofuran-4-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl]-[1]benzothiolo[3,2-c]carbazol-5-yl]-6,7,8-triphenyldibenzofuran-1,2,3-tricarbonitrile.

Molecular Properties

• Compound Name: 9-[4-[4-[7,9-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-6,8-dicyano-1,3,4-triphenyldibenzofuran-2-yl]phenyl]phenyl]-4-[11-[14-[2,3-dicyano-1-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)dibenzofuran-4-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl]-[1]benzothiolo[3,2-c]carbazol-5-yl]-6,7,8-triphenyldibenzofuran-1,2,3-tricarbonitrile
• PubChem CID: 146563481
• Molecular Formula: C181H90N12O5S3
• Molecular Weight: 2608.99 g/mol
• Exact Mass: 2606.63
• IUPAC Name: 9-[4-[4-[7,9-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-6,8-dicyano-1,3,4-triphenyldibenzofuran-2-yl]phenyl]phenyl]-4-[11-[14-[2,3-dicyano-1-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)dibenzofuran-4-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl]-[1]benzothiolo[3,2-c]carbazol-5-yl]-6,7,8-triphenyldibenzofuran-1,2,3-tricarbonitrile
• SMILES: N#Cc1c(C#N)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c2c(oc3ccccc32)c1-n1c2ccccc2c2c3c(ccc21)oc1cc(-c2cccc4c2sc2c4ccc4c2c2ccccc2n4-c2c(C#N)c(C#N)c(C#N)c4c2oc2c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(-c5ccc(-c6ccc(-c7c(-c8ccccc8)c(-c8ccccc8)c8oc9c(C#N)c(-n%10c%11ccccc%11c%11ccc%12c%13ccccc%13sc%12c%11%10)c(C#N)c(-n%10c%11ccccc%11c%11ccc%12c%13ccccc%13sc%12c%11%10)c9c8c7-c7ccccc7)cc6)cc5)c24)ccc13
• InChI: InChI=1S/C181H90N12O5S3/c182-91-126-127(92-183)161-163-153(107-76-72-99(73-77-107)98-70-74-106(75-71-98)149-151(102-42-11-3-12-43-102)155(105-48-17-6-18-49-105)175-164(152(149)103-44-13-4-14-45-103)165-168(193-134-62-29-20-51-111(134)115-81-83-118-113-53-27-36-69-147(113)200-181(118)172(115)193)131(96-187)166(132(97-188)173(165)197-175)192-133-61-28-19-50-110(133)114-80-82-117-112-52-26-35-68-146(112)199-180(117)171(114)192)148(100-38-7-1-8-39-100)150(101-40-9-2-10-41-101)154(104-46-15-5-16-47-104)174(163)198-176(161)169(128(126)93-184)191-137-65-32-23-56-122(137)158-140(191)85-84-119-116-60-37-59-109(178(116)201-179(119)158)108-78-79-125-145(90-108)195-144-89-87-139-157(160(125)144)121-55-22-31-64-136(121)190(139)170-130(95-186)129(94-185)167(162-124-58-25-34-67-142(124)196-177(162)170)189-135-63-30-21-54-120(135)156-138(189)86-88-143-159(156)123-57-24-33-66-141(123)194-143/h1-90H
• InChIKey: JQJBENLMZNSQLE-UHFFFAOYSA-N
• XLogP: 49.54
• TPSA: 256.88 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2608.99
LogP ≤ 5	49.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[7,9-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-6,8-dicyano-1,3,4-triphenyldibenzofuran-2-yl]phenyl]phenyl]-4-[11-[14-[2,3-dicyano-1-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)dibenzofuran-4-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl]-[1]benzothiolo[3,2-c]carbazol-5-yl]-6,7,8-triphenyldibenzofuran-1,2,3-tricarbonitrile?

The IUPAC name of 9-[4-[4-[7,9-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-6,8-dicyano-1,3,4-triphenyldibenzofuran-2-yl]phenyl]phenyl]-4-[11-[14-[2,3-dicyano-1-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)dibenzofuran-4-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl]-[1]benzothiolo[3,2-c]carbazol-5-yl]-6,7,8-triphenyldibenzofuran-1,2,3-tricarbonitrile (CID 146563481) is 9-[4-[4-[7,9-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-6,8-dicyano-1,3,4-triphenyldibenzofuran-2-yl]phenyl]phenyl]-4-[11-[14-[2,3-dicyano-1-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)dibenzofuran-4-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl]-[1]benzothiolo[3,2-c]carbazol-5-yl]-6,7,8-triphenyldibenzofuran-1,2,3-tricarbonitrile.

What is the SMILES notation for 9-[4-[4-[7,9-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-6,8-dicyano-1,3,4-triphenyldibenzofuran-2-yl]phenyl]phenyl]-4-[11-[14-[2,3-dicyano-1-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)dibenzofuran-4-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl]-[1]benzothiolo[3,2-c]carbazol-5-yl]-6,7,8-triphenyldibenzofuran-1,2,3-tricarbonitrile?

The canonical SMILES for 9-[4-[4-[7,9-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-6,8-dicyano-1,3,4-triphenyldibenzofuran-2-yl]phenyl]phenyl]-4-[11-[14-[2,3-dicyano-1-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)dibenzofuran-4-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl]-[1]benzothiolo[3,2-c]carbazol-5-yl]-6,7,8-triphenyldibenzofuran-1,2,3-tricarbonitrile is N#Cc1c(C#N)c(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c2c(oc3ccccc32)c1-n1c2ccccc2c2c3c(ccc21)oc1cc(-c2cccc4c2sc2c4ccc4c2c2ccccc2n4-c2c(C#N)c(C#N)c(C#N)c4c2oc2c(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c(-c5ccc(-c6ccc(-c7c(-c8ccccc8)c(-c8ccccc8)c8oc9c(C#N)c(-n%10c%11ccccc%11c%11ccc%12c%13ccccc%13sc%12c%11%10)c(C#N)c(-n%10c%11ccccc%11c%11ccc%12c%13ccccc%13sc%12c%11%10)c9c8c7-c7ccccc7)cc6)cc5)c24)ccc13.

What is the InChIKey of 9-[4-[4-[7,9-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-6,8-dicyano-1,3,4-triphenyldibenzofuran-2-yl]phenyl]phenyl]-4-[11-[14-[2,3-dicyano-1-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)dibenzofuran-4-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl]-[1]benzothiolo[3,2-c]carbazol-5-yl]-6,7,8-triphenyldibenzofuran-1,2,3-tricarbonitrile?

The InChIKey is JQJBENLMZNSQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C181H90N12O5S3/c182-91-126-127(92-183)161-163-153(107-76-72-99(73-77-107)98-70-74-106(75-71-98)149-151(102-42-11-3-12-43-102)155(105-48-17-6-18-49-105)175-164(152(149)103-44-13-4-14-45-103)165-168(193-134-62-29-20-51-111(134)115-81-83-118-113-53-27-36-69-147(113)200-181(118)172(115)193)131(96-187)166(132(97-188)173(165)197-175)192-133-61-28-19-50-110(133)114-80-82-117-112-52-26-35-68-146(112)199-180(117)171(114)192)148(100-38-7-1-8-39-100)150(101-40-9-2-10-41-101)154(104-46-15-5-16-47-104)174(163)198-176(161)169(128(126)93-184)191-137-65-32-23-56-122(137)158-140(191)85-84-119-116-60-37-59-109(178(116)201-179(119)158)108-78-79-125-145(90-108)195-144-89-87-139-157(160(125)144)121-55-22-31-64-136(121)190(139)170-130(95-186)129(94-185)167(162-124-58-25-34-67-142(124)196-177(162)170)189-135-63-30-21-54-120(135)156-138(189)86-88-143-159(156)123-57-24-33-66-141(123)194-143/h1-90H.

What are the key properties of 9-[4-[4-[7,9-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-6,8-dicyano-1,3,4-triphenyldibenzofuran-2-yl]phenyl]phenyl]-4-[11-[14-[2,3-dicyano-1-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)dibenzofuran-4-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl]-[1]benzothiolo[3,2-c]carbazol-5-yl]-6,7,8-triphenyldibenzofuran-1,2,3-tricarbonitrile?

9-[4-[4-[7,9-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-6,8-dicyano-1,3,4-triphenyldibenzofuran-2-yl]phenyl]phenyl]-4-[11-[14-[2,3-dicyano-1-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)dibenzofuran-4-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl]-[1]benzothiolo[3,2-c]carbazol-5-yl]-6,7,8-triphenyldibenzofuran-1,2,3-tricarbonitrile has a molecular weight of 2608.99 g/mol, XLogP of 49.54, 15 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[7,9-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-6,8-dicyano-1,3,4-triphenyldibenzofuran-2-yl]phenyl]phenyl]-4-[11-[14-[2,3-dicyano-1-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)dibenzofuran-4-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl]-[1]benzothiolo[3,2-c]carbazol-5-yl]-6,7,8-triphenyldibenzofuran-1,2,3-tricarbonitrile is sourced from PubChem (CID 146563481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).