2,3,6,7,10,11-hexakis(3-phenylphenyl)triphenylene;2,3,6,7,10,11-hexakis-phenyltriphenylene;2,3,6,7,10-pentakis(4-tert-butylphenyl)-11-(4-propan-2-ylphenyl)triphenylene

C221H178 — CID 162246061

IUPAC2,3,6,7,10,11-hexakis(3-phenylphenyl)triphenylene;2,3,6,7,10,11-hexakis-phenyltriphenylene;2,3,6,7,10-pentakis(4-tert-butylphenyl)-11-(4-propan-2-ylphenyl)triphenylene
SMILESCC(C)c1ccc(-c2cc3c(cc2-c2ccc(C(C)(C)C)cc2)c2cc(-c4ccc(C(C)(C)C)cc4)c(-c4ccc(C(C)(C)C)cc4)cc2c2cc(-c4ccc(C(C)(C)C)cc4)c(-c4ccc(C(C)(C)C)cc4)cc32)cc1.c1ccc(-c2cc3c4cc(-c5ccccc5)c(-c5ccccc5)cc4c4cc(-c5ccccc5)c(-c5ccccc5)cc4c3cc2-c2ccccc2)cc1.c1ccc(-c2cccc(-c3cc4c5cc(-c6cccc(-c7ccccc7)c6)c(-c6cccc(-c7ccccc7)c6)cc5c5cc(-c6cccc(-c7ccccc7)c6)c(-c6cccc(-c7ccccc7)c6)cc5c4cc3-c3cccc(-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C90H60.C77H82.C54H36/c1-7-25-61(26-8-1)67-37-19-43-73(49-67)79-55-85-86(56-80(79)74-44-20-38-68(50-74)62-27-9-2-10-28-62)88-58-82(76-46-22-40-70(52-76)64-31-13-4-14-32-64)84(78-48-24-42-72(54-78)66-35-17-6-18-36-66)60-90(88)89-59-83(77-47-23-41-71(53-77)65-33-15-5-16-34-65)81(57-87(85)89)75-45-21-39-69(51-75)63-29-11-3-12-30-63;1-48(2)49-18-20-50(21-19-49)61-42-67-68(43-62(61)51-22-32-56(33-23-51)73(3,4)5)70-45-64(53-26-36-58(37-27-53)75(9,10)11)66(55-30-40-60(41-31-55)77(15,16)17)47-72(70)71-46-65(54-28-38-59(39-29-54)76(12,13)14)63(44-69(67)71)52-24-34-57(35-25-52)74(6,7)8;1-7-19-37(20-8-1)43-31-49-50(32-44(43)38-21-9-2-10-22-38)52-34-46(40-25-13-4-14-26-40)48(42-29-17-6-18-30-42)36-54(52)53-35-47(41-27-15-5-16-28-41)45(33-51(49)53)39-23-11-3-12-24-39/h1-60H;18-48H,1-17H3;1-36H
InChIKeyZXIQLWCHLRVPAN-UHFFFAOYSA-N
MW2833.85 g/mol
LogP63.06
Rot. Bonds25

About 2,3,6,7,10,11-hexakis(3-phenylphenyl)triphenylene;2,3,6,7,10,11-hexakis-phenyltriphenylene;2,3,6,7,10-pentakis(4-tert-butylphenyl)-11-(4-propan-2-ylphenyl)triphenylene

2,3,6,7,10,11-hexakis(3-phenylphenyl)triphenylene;2,3,6,7,10,11-hexakis-phenyltriphenylene;2,3,6,7,10-pentakis(4-tert-butylphenyl)-11-(4-propan-2-ylphenyl)triphenylene (PubChem CID 162246061) has the molecular formula C221H178 and a molecular weight of 2833.85 g/mol. Its IUPAC name is 2,3,6,7,10,11-hexakis(3-phenylphenyl)triphenylene;2,3,6,7,10,11-hexakis-phenyltriphenylene;2,3,6,7,10-pentakis(4-tert-butylphenyl)-11-(4-propan-2-ylphenyl)triphenylene.

Molecular Properties

Compound Name2,3,6,7,10,11-hexakis(3-phenylphenyl)triphenylene;2,3,6,7,10,11-hexakis-phenyltriphenylene;2,3,6,7,10-pentakis(4-tert-butylphenyl)-11-(4-propan-2-ylphenyl)triphenylene
PubChem CID162246061
Molecular FormulaC221H178
Molecular Weight2833.85 g/mol
Exact Mass2831.39
IUPAC Name2,3,6,7,10,11-hexakis(3-phenylphenyl)triphenylene;2,3,6,7,10,11-hexakis-phenyltriphenylene;2,3,6,7,10-pentakis(4-tert-butylphenyl)-11-(4-propan-2-ylphenyl)triphenylene
SMILESCC(C)c1ccc(-c2cc3c(cc2-c2ccc(C(C)(C)C)cc2)c2cc(-c4ccc(C(C)(C)C)cc4)c(-c4ccc(C(C)(C)C)cc4)cc2c2cc(-c4ccc(C(C)(C)C)cc4)c(-c4ccc(C(C)(C)C)cc4)cc32)cc1.c1ccc(-c2cc3c4cc(-c5ccccc5)c(-c5ccccc5)cc4c4cc(-c5ccccc5)c(-c5ccccc5)cc4c3cc2-c2ccccc2)cc1.c1ccc(-c2cccc(-c3cc4c5cc(-c6cccc(-c7ccccc7)c6)c(-c6cccc(-c7ccccc7)c6)cc5c5cc(-c6cccc(-c7ccccc7)c6)c(-c6cccc(-c7ccccc7)c6)cc5c4cc3-c3cccc(-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C90H60.C77H82.C54H36/c1-7-25-61(26-8-1)67-37-19-43-73(49-67)79-55-85-86(56-80(79)74-44-20-38-68(50-74)62-27-9-2-10-28-62)88-58-82(76-46-22-40-70(52-76)64-31-13-4-14-32-64)84(78-48-24-42-72(54-78)66-35-17-6-18-36-66)60-90(88)89-59-83(77-47-23-41-71(53-77)65-33-15-5-16-34-65)81(57-87(85)89)75-45-21-39-69(51-75)63-29-11-3-12-30-63;1-48(2)49-18-20-50(21-19-49)61-42-67-68(43-62(61)51-22-32-56(33-23-51)73(3,4)5)70-45-64(53-26-36-58(37-27-53)75(9,10)11)66(55-30-40-60(41-31-55)77(15,16)17)47-72(70)71-46-65(54-28-38-59(39-29-54)76(12,13)14)63(44-69(67)71)52-24-34-57(35-25-52)74(6,7)8;1-7-19-37(20-8-1)43-31-49-50(32-44(43)38-21-9-2-10-22-38)52-34-46(40-25-13-4-14-26-40)48(42-29-17-6-18-30-42)36-54(52)53-35-47(41-27-15-5-16-28-41)45(33-51(49)53)39-23-11-3-12-24-39/h1-60H;18-48H,1-17H3;1-36H
InChIKeyZXIQLWCHLRVPAN-UHFFFAOYSA-N
XLogP63.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms221
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002833.85
LogP ≤ 563.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,3,6,7,10,11-hexakis(3-phenylphenyl)triphenylene;2,3,6,7,10,11-hexakis-phenyltriphenylene;2,3,6,7,10-pentakis(4-tert-butylphenyl)-11-(4-propan-2-ylphenyl)triphenylene with MolForge

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Related Compounds

1-tert-butyl-4-(4-propan-2-ylphenyl)benzene;ethane
CID 159065709
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CID 176866089
5-(4-tert-butylphenyl)-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene
CID 162426455
1-phenyl-4-(3-propan-2-ylphenyl)benzene;1-phenyl-4-(4-propan-2-ylphenyl)benzene
CID 160951739
tert-butylbenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-(4-phenylphenyl)benzene;1-tert-butyl-4-(3-phenylphenyl)benzene;1-tert-butyl-4-(4-phenylphenyl)benzene;1,4-ditert-butylbenzene
CID 162095144
9-phenyl-10-[3-[3-[4-(4-propan-2-ylphenyl)phenyl]phenyl]phenyl]anthracene
CID 123974546
2-tert-butyl-9-(4-phenylphenyl)-7-[9-(4-propan-2-ylphenyl)carbazol-2-yl]carbazole
CID 134419811
17-N-[2-(4-tert-butylphenyl)phenyl]-17-N-(2-phenylphenyl)-7-N-(3-phenylphenyl)-7-N-[2-(4-propan-2-ylphenyl)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753253
2-tert-butyl-8-(8-tert-butyl-6,12-diphenylchrysen-2-yl)-6,12-diphenylchrysene
CID 58501303
5-(4-tert-butylphenyl)-2,8-dimethyl-6,12-diphenyl-11-(4-propan-2-ylphenyl)tetracene
CID 162426485
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
17-N-[2-(4-tert-butylphenyl)phenyl]-7-N,17-N-bis(3-phenylphenyl)-7-N-[2-(4-propan-2-ylphenyl)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 168753143

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,10,11-hexakis(3-phenylphenyl)triphenylene;2,3,6,7,10,11-hexakis-phenyltriphenylene;2,3,6,7,10-pentakis(4-tert-butylphenyl)-11-(4-propan-2-ylphenyl)triphenylene?
The IUPAC name of 2,3,6,7,10,11-hexakis(3-phenylphenyl)triphenylene;2,3,6,7,10,11-hexakis-phenyltriphenylene;2,3,6,7,10-pentakis(4-tert-butylphenyl)-11-(4-propan-2-ylphenyl)triphenylene (CID 162246061) is 2,3,6,7,10,11-hexakis(3-phenylphenyl)triphenylene;2,3,6,7,10,11-hexakis-phenyltriphenylene;2,3,6,7,10-pentakis(4-tert-butylphenyl)-11-(4-propan-2-ylphenyl)triphenylene.
What is the SMILES notation for 2,3,6,7,10,11-hexakis(3-phenylphenyl)triphenylene;2,3,6,7,10,11-hexakis-phenyltriphenylene;2,3,6,7,10-pentakis(4-tert-butylphenyl)-11-(4-propan-2-ylphenyl)triphenylene?
The canonical SMILES for 2,3,6,7,10,11-hexakis(3-phenylphenyl)triphenylene;2,3,6,7,10,11-hexakis-phenyltriphenylene;2,3,6,7,10-pentakis(4-tert-butylphenyl)-11-(4-propan-2-ylphenyl)triphenylene is CC(C)c1ccc(-c2cc3c(cc2-c2ccc(C(C)(C)C)cc2)c2cc(-c4ccc(C(C)(C)C)cc4)c(-c4ccc(C(C)(C)C)cc4)cc2c2cc(-c4ccc(C(C)(C)C)cc4)c(-c4ccc(C(C)(C)C)cc4)cc32)cc1.c1ccc(-c2cc3c4cc(-c5ccccc5)c(-c5ccccc5)cc4c4cc(-c5ccccc5)c(-c5ccccc5)cc4c3cc2-c2ccccc2)cc1.c1ccc(-c2cccc(-c3cc4c5cc(-c6cccc(-c7ccccc7)c6)c(-c6cccc(-c7ccccc7)c6)cc5c5cc(-c6cccc(-c7ccccc7)c6)c(-c6cccc(-c7ccccc7)c6)cc5c4cc3-c3cccc(-c4ccccc4)c3)c2)cc1.
What is the InChIKey of 2,3,6,7,10,11-hexakis(3-phenylphenyl)triphenylene;2,3,6,7,10,11-hexakis-phenyltriphenylene;2,3,6,7,10-pentakis(4-tert-butylphenyl)-11-(4-propan-2-ylphenyl)triphenylene?
The InChIKey is ZXIQLWCHLRVPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H60.C77H82.C54H36/c1-7-25-61(26-8-1)67-37-19-43-73(49-67)79-55-85-86(56-80(79)74-44-20-38-68(50-74)62-27-9-2-10-28-62)88-58-82(76-46-22-40-70(52-76)64-31-13-4-14-32-64)84(78-48-24-42-72(54-78)66-35-17-6-18-36-66)60-90(88)89-59-83(77-47-23-41-71(53-77)65-33-15-5-16-34-65)81(57-87(85)89)75-45-21-39-69(51-75)63-29-11-3-12-30-63;1-48(2)49-18-20-50(21-19-49)61-42-67-68(43-62(61)51-22-32-56(33-23-51)73(3,4)5)70-45-64(53-26-36-58(37-27-53)75(9,10)11)66(55-30-40-60(41-31-55)77(15,16)17)47-72(70)71-46-65(54-28-38-59(39-29-54)76(12,13)14)63(44-69(67)71)52-24-34-57(35-25-52)74(6,7)8;1-7-19-37(20-8-1)43-31-49-50(32-44(43)38-21-9-2-10-22-38)52-34-46(40-25-13-4-14-26-40)48(42-29-17-6-18-30-42)36-54(52)53-35-47(41-27-15-5-16-28-41)45(33-51(49)53)39-23-11-3-12-24-39/h1-60H;18-48H,1-17H3;1-36H.
What are the key properties of 2,3,6,7,10,11-hexakis(3-phenylphenyl)triphenylene;2,3,6,7,10,11-hexakis-phenyltriphenylene;2,3,6,7,10-pentakis(4-tert-butylphenyl)-11-(4-propan-2-ylphenyl)triphenylene?
2,3,6,7,10,11-hexakis(3-phenylphenyl)triphenylene;2,3,6,7,10,11-hexakis-phenyltriphenylene;2,3,6,7,10-pentakis(4-tert-butylphenyl)-11-(4-propan-2-ylphenyl)triphenylene has a molecular weight of 2833.85 g/mol, XLogP of 63.06, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7,10,11-hexakis(3-phenylphenyl)triphenylene;2,3,6,7,10,11-hexakis-phenyltriphenylene;2,3,6,7,10-pentakis(4-tert-butylphenyl)-11-(4-propan-2-ylphenyl)triphenylene is sourced from PubChem (CID 162246061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).