11-[4-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole

C112H67N7OS — CID 126632842

IUPAC11-[4-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc4n5-c4cccc(-c5nc(-c6ccc(-n7c8ccccc8c8cc(-c9ccc%10oc%11ccccc%11c%10c9)ccc87)cc6)cc(-c6ccc(-n7c8ccccc8c8cc9sc%10ccccc%10c9cc87)cc6)n5)c4)ccc32)cc1
InChIInChI=1S/C112H67N7OS/c1-3-21-77(22-4-1)115-98-32-13-7-26-82(98)88-59-70(42-52-102(88)115)73-45-55-105-91(62-73)92-63-74(71-43-53-103-89(60-71)83-27-8-14-33-99(83)116(103)78-23-5-2-6-24-78)46-56-106(92)119(105)81-25-19-20-76(58-81)112-113-96(67-97(114-112)69-40-50-80(51-41-69)118-101-35-16-10-29-85(101)93-66-111-95(65-107(93)118)87-31-12-18-37-110(87)121-111)68-38-48-79(49-39-68)117-100-34-15-9-28-84(100)90-61-72(44-54-104(90)117)75-47-57-109-94(64-75)86-30-11-17-36-108(86)120-109/h1-67H
InChIKeyCFTJVMOTRKVMQY-UHFFFAOYSA-N
MW1558.88 g/mol
LogP30.23
Rot. Bonds11

About 11-[4-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole

11-[4-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole (PubChem CID 126632842) has the molecular formula C112H67N7OS and a molecular weight of 1558.88 g/mol. Its IUPAC name is 11-[4-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

Compound Name11-[4-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole
PubChem CID126632842
Molecular FormulaC112H67N7OS
Molecular Weight1558.88 g/mol
Exact Mass1557.51
IUPAC Name11-[4-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc4n5-c4cccc(-c5nc(-c6ccc(-n7c8ccccc8c8cc(-c9ccc%10oc%11ccccc%11c%10c9)ccc87)cc6)cc(-c6ccc(-n7c8ccccc8c8cc9sc%10ccccc%10c9cc87)cc6)n5)c4)ccc32)cc1
InChIInChI=1S/C112H67N7OS/c1-3-21-77(22-4-1)115-98-32-13-7-26-82(98)88-59-70(42-52-102(88)115)73-45-55-105-91(62-73)92-63-74(71-43-53-103-89(60-71)83-27-8-14-33-99(83)116(103)78-23-5-2-6-24-78)46-56-106(92)119(105)81-25-19-20-76(58-81)112-113-96(67-97(114-112)69-40-50-80(51-41-69)118-101-35-16-10-29-85(101)93-66-111-95(65-107(93)118)87-31-12-18-37-110(87)121-111)68-38-48-79(49-39-68)117-100-34-15-9-28-84(100)90-61-72(44-54-104(90)117)75-47-57-109-94(64-75)86-30-11-17-36-108(86)120-109/h1-67H
InChIKeyCFTJVMOTRKVMQY-UHFFFAOYSA-N
XLogP30.23
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001558.88
LogP ≤ 530.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 11-[4-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole with MolForge

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Related Compounds

3-[9-[4,6-Bis(8-fluorodibenzofuran-2-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 121276711
3-[9-[4,6-Bis(8-fluorodibenzofuran-2-yl)pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 121276715
4-Dibenzofuran-2-yl-6-dibenzothiophen-3-yl-2-(7-fluorodibenzothiophen-3-yl)pyrimidine
CID 138736622
[8-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]dibenzofuran-1-yl] thiohypofluorite
CID 139421262
[8-[9-(4-Phenylquinazolin-2-yl)carbazol-3-yl]dibenzofuran-1-yl] thiohypofluorite
CID 139421557
11-[1-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-b]carbazole
CID 155158563
11-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-b]carbazole
CID 155158578
14-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-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-nonaene
CID 155159487
14-[1-(4,6-Diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-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-nonaene
CID 155159534
2-Dibenzothiophen-2-yl-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-7-phenylindolo[2,3-b]carbazole
CID 155160012
5-Dibenzothiophen-2-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 155160013
27-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-18-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 155160014

Frequently Asked Questions

What is the IUPAC name of 11-[4-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole?
The IUPAC name of 11-[4-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole (CID 126632842) is 11-[4-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole.
What is the SMILES notation for 11-[4-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole?
The canonical SMILES for 11-[4-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc4n5-c4cccc(-c5nc(-c6ccc(-n7c8ccccc8c8cc(-c9ccc%10oc%11ccccc%11c%10c9)ccc87)cc6)cc(-c6ccc(-n7c8ccccc8c8cc9sc%10ccccc%10c9cc87)cc6)n5)c4)ccc32)cc1.
What is the InChIKey of 11-[4-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole?
The InChIKey is CFTJVMOTRKVMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H67N7OS/c1-3-21-77(22-4-1)115-98-32-13-7-26-82(98)88-59-70(42-52-102(88)115)73-45-55-105-91(62-73)92-63-74(71-43-53-103-89(60-71)83-27-8-14-33-99(83)116(103)78-23-5-2-6-24-78)46-56-106(92)119(105)81-25-19-20-76(58-81)112-113-96(67-97(114-112)69-40-50-80(51-41-69)118-101-35-16-10-29-85(101)93-66-111-95(65-107(93)118)87-31-12-18-37-110(87)121-111)68-38-48-79(49-39-68)117-100-34-15-9-28-84(100)90-61-72(44-54-104(90)117)75-47-57-109-94(64-75)86-30-11-17-36-108(86)120-109/h1-67H.
What are the key properties of 11-[4-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole?
11-[4-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 1558.88 g/mol, XLogP of 30.23, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 126632842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).