12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[4-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-phenylphenyl)-2-(9-thia-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)phenyl]phenyl]phenyl]phenyl]phenyl]-6-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole — IUPAC name, SMILES, InChIKey & properties

Name: 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[4-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-phenylphenyl)-2-(9-thia-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)phenyl]phenyl]phenyl]phenyl]phenyl]-6-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[4-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-phenylphenyl)-2-(9-thia-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)phenyl]phenyl]phenyl]phenyl]phenyl]-6-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[4-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-phenylphenyl)-2-(9-thia-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)phenyl]phenyl]phenyl]phenyl]phenyl]-6-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 163846458) has the molecular formula C126H78N8S2 and a molecular weight of 1768.20 g/mol. Its IUPAC name is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[4-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-phenylphenyl)-2-(9-thia-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)phenyl]phenyl]phenyl]phenyl]phenyl]-6-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name	12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[4-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-phenylphenyl)-2-(9-thia-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)phenyl]phenyl]phenyl]phenyl]phenyl]-6-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID	163846458
Molecular Formula	C126H78N8S2
Molecular Weight	1768.20 g/mol
Exact Mass	1766.58
IUPAC Name	12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[4-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-phenylphenyl)-2-(9-thia-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)phenyl]phenyl]phenyl]phenyl]phenyl]-6-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILES	c1ccc(-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(-c8cc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)cc(-c9ccc(-c%10ccccc%10)cc9)c8-n8c9ccccc9c9ccc%10c%11ccccc%11sc%10c98)cc7)cc6)cc5)cc4)c3-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)cc2)cc1
InChI	InChI=1S/C126H78N8S2/c1-7-27-79(28-8-1)81-55-63-89(64-56-81)105-75-97(125-129-121(93-31-11-3-12-32-93)127-122(130-125)94-33-13-4-14-34-94)76-106(117(105)133-110-44-24-20-41-103(110)115-111(133)73-74-114-116(115)104-42-22-26-46-113(104)135-114)90-67-59-87(60-68-90)85-51-47-83(48-52-85)84-49-53-86(54-50-84)88-61-69-92(70-62-88)108-78-98(126-131-123(95-35-15-5-16-36-95)128-124(132-126)96-37-17-6-18-38-96)77-107(91-65-57-82(58-66-91)80-29-9-2-10-30-80)118(108)134-109-43-23-19-39-99(109)101-71-72-102-100-40-21-25-45-112(100)136-120(102)119(101)134/h1-78H
InChIKey	OQPMXFHMZSYGRT-UHFFFAOYSA-N
XLogP	33.99
TPSA	87.20 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	17
Heavy Atoms	136
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1768.20
LogP ≤ 5	33.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Analyze 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[4-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-phenylphenyl)-2-(9-thia-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)phenyl]phenyl]phenyl]phenyl]phenyl]-6-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[4-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-phenylphenyl)-2-(9-thia-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)phenyl]phenyl]phenyl]phenyl]phenyl]-6-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[4-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-phenylphenyl)-2-(9-thia-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)phenyl]phenyl]phenyl]phenyl]phenyl]-6-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole (CID 163846458) is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[4-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-phenylphenyl)-2-(9-thia-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)phenyl]phenyl]phenyl]phenyl]phenyl]-6-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[4-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-phenylphenyl)-2-(9-thia-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)phenyl]phenyl]phenyl]phenyl]phenyl]-6-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[4-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-phenylphenyl)-2-(9-thia-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)phenyl]phenyl]phenyl]phenyl]phenyl]-6-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(-c8cc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)cc(-c9ccc(-c%10ccccc%10)cc9)c8-n8c9ccccc9c9ccc%10c%11ccccc%11sc%10c98)cc7)cc6)cc5)cc4)c3-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)cc2)cc1.

What is the InChIKey of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[4-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-phenylphenyl)-2-(9-thia-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)phenyl]phenyl]phenyl]phenyl]phenyl]-6-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is OQPMXFHMZSYGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H78N8S2/c1-7-27-79(28-8-1)81-55-63-89(64-56-81)105-75-97(125-129-121(93-31-11-3-12-32-93)127-122(130-125)94-33-13-4-14-34-94)76-106(117(105)133-110-44-24-20-41-103(110)115-111(133)73-74-114-116(115)104-42-22-26-46-113(104)135-114)90-67-59-87(60-68-90)85-51-47-83(48-52-85)84-49-53-86(54-50-84)88-61-69-92(70-62-88)108-78-98(126-131-123(95-35-15-5-16-36-95)128-124(132-126)96-37-17-6-18-38-96)77-107(91-65-57-82(58-66-91)80-29-9-2-10-30-80)118(108)134-109-43-23-19-39-99(109)101-71-72-102-100-40-21-25-45-112(100)136-120(102)119(101)134/h1-78H.

What are the key properties of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[4-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-phenylphenyl)-2-(9-thia-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)phenyl]phenyl]phenyl]phenyl]phenyl]-6-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole?

Where does this data come from?

All data for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[4-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-phenylphenyl)-2-(9-thia-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)phenyl]phenyl]phenyl]phenyl]phenyl]-6-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 163846458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).