1,8-bis[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole

C111H85N7 — CID 139312582

IUPAC1,8-bis[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole
SMILESCn1c2c(-c3cccc(-c4nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)c3)cc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc(-c3cccc(-c4nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)c3)c21
InChIInChI=1S/C111H85N7/c1-110(2,3)96-68-98(80-50-32-52-82(54-80)104-112-106(92-60-84(72-34-16-8-17-35-72)56-85(61-92)73-36-18-9-19-37-73)116-107(113-104)93-62-86(74-38-20-10-21-39-74)57-87(63-93)75-40-22-11-23-41-75)102-100(70-96)101-71-97(111(4,5)6)69-99(103(101)118(102)7)81-51-33-53-83(55-81)105-114-108(94-64-88(76-42-24-12-25-43-76)58-89(65-94)77-44-26-13-27-45-77)117-109(115-105)95-66-90(78-46-28-14-29-47-78)59-91(67-95)79-48-30-15-31-49-79/h8-71H,1-7H3
InChIKeyISRNESCKPYYESM-UHFFFAOYSA-N
MW1516.95 g/mol
LogP28.97
Rot. Bonds16

About 1,8-bis[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole

1,8-bis[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole (PubChem CID 139312582) has the molecular formula C111H85N7 and a molecular weight of 1516.95 g/mol. Its IUPAC name is 1,8-bis[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole.

Molecular Properties

Compound Name1,8-bis[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole
PubChem CID139312582
Molecular FormulaC111H85N7
Molecular Weight1516.95 g/mol
Exact Mass1515.69
IUPAC Name1,8-bis[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole
SMILESCn1c2c(-c3cccc(-c4nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)c3)cc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc(-c3cccc(-c4nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)c3)c21
InChIInChI=1S/C111H85N7/c1-110(2,3)96-68-98(80-50-32-52-82(54-80)104-112-106(92-60-84(72-34-16-8-17-35-72)56-85(61-92)73-36-18-9-19-37-73)116-107(113-104)93-62-86(74-38-20-10-21-39-74)57-87(63-93)75-40-22-11-23-41-75)102-100(70-96)101-71-97(111(4,5)6)69-99(103(101)118(102)7)81-51-33-53-83(55-81)105-114-108(94-64-88(76-42-24-12-25-43-76)58-89(65-94)77-44-26-13-27-45-77)117-109(115-105)95-66-90(78-46-28-14-29-47-78)59-91(67-95)79-48-30-15-31-49-79/h8-71H,1-7H3
InChIKeyISRNESCKPYYESM-UHFFFAOYSA-N
XLogP28.97
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001516.95
LogP ≤ 528.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,8-bis[4-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole
CID 139312676
3,6-ditert-butyl-1,8-bis[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole
CID 139311964
2,4-bis(3,5-ditert-butylphenyl)-6-[3-(3,5-ditert-butylphenyl)phenyl]-1,3,5-triazine
CID 157308201
2-tert-butyl-4-(3,5-diphenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 177113619
4,6-bis[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-methyl-[1]benzofuro[3,2-c]carbazole
CID 139312660
2-(3,5-diphenylphenyl)-4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazine;2-(3,5-diphenylphenyl)-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 160680702
2-(3,5-diphenylphenyl)-4-phenyl-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 122606668
2,8-ditert-butyl-4,6-bis[3-(3,5-diphenylphenyl)phenyl]dibenzothiophene
CID 139312523
16,21-ditert-butyl-5-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-3-phenyl-1-azahexacyclo[12.10.1.18,12.02,7.018,25.019,24]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene
CID 155179795
4-(4-tert-butylphenyl)-14-phenyl-3,5,13,15,28,30-hexazahexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(25),2(30),3,5,7,9,11(29),12,14,16(28),17,19,21(27),22(26),23-pentadecaene
CID 134507698
1,8-bis[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole
CID 139311961
2-[3-chloro-5-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 160958371

Frequently Asked Questions

What is the IUPAC name of 1,8-bis[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole?
The IUPAC name of 1,8-bis[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole (CID 139312582) is 1,8-bis[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole.
What is the SMILES notation for 1,8-bis[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole?
The canonical SMILES for 1,8-bis[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole is Cn1c2c(-c3cccc(-c4nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)c3)cc(C(C)(C)C)cc2c2cc(C(C)(C)C)cc(-c3cccc(-c4nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)c3)c21.
What is the InChIKey of 1,8-bis[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole?
The InChIKey is ISRNESCKPYYESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H85N7/c1-110(2,3)96-68-98(80-50-32-52-82(54-80)104-112-106(92-60-84(72-34-16-8-17-35-72)56-85(61-92)73-36-18-9-19-37-73)116-107(113-104)93-62-86(74-38-20-10-21-39-74)57-87(63-93)75-40-22-11-23-41-75)102-100(70-96)101-71-97(111(4,5)6)69-99(103(101)118(102)7)81-51-33-53-83(55-81)105-114-108(94-64-88(76-42-24-12-25-43-76)58-89(65-94)77-44-26-13-27-45-77)117-109(115-105)95-66-90(78-46-28-14-29-47-78)59-91(67-95)79-48-30-15-31-49-79/h8-71H,1-7H3.
What are the key properties of 1,8-bis[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole?
1,8-bis[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole has a molecular weight of 1516.95 g/mol, XLogP of 28.97, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-ditert-butyl-9-methylcarbazole is sourced from PubChem (CID 139312582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).