7-tert-butyl-1-[4-[7-[7-[4-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-3-methylpyrene

C84H70 — CID 123159815

IUPAC7-tert-butyl-1-[4-[7-[7-[4-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-3-methylpyrene
SMILESCc1cc(-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)C(C)(C)c5cc(-c7ccc(-c8cc(C)c9ccc%10cc(C(C)(C)C)cc%11ccc8c9c%10%11)cc7)ccc5-6)ccc3-4)cc2)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
InChIInChI=1S/C84H70/c1-47-37-71(69-35-27-59-41-61(81(3,4)5)39-57-25-29-63(47)79(69)77(57)59)51-17-13-49(14-18-51)53-21-31-65-67-33-23-55(45-75(67)83(9,10)73(65)43-53)56-24-34-68-66-32-22-54(44-74(66)84(11,12)76(68)46-56)50-15-19-52(20-16-50)72-38-48(2)64-30-26-58-40-62(82(6,7)8)42-60-28-36-70(72)80(64)78(58)60/h13-46H,1-12H3
InChIKeyWLPFTEJXEUBJSI-UHFFFAOYSA-N
MW1079.48 g/mol
LogP23.64
Rot. Bonds5

About 7-tert-butyl-1-[4-[7-[7-[4-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-3-methylpyrene

7-tert-butyl-1-[4-[7-[7-[4-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-3-methylpyrene (PubChem CID 123159815) has the molecular formula C84H70 and a molecular weight of 1079.48 g/mol. Its IUPAC name is 7-tert-butyl-1-[4-[7-[7-[4-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-3-methylpyrene.

Molecular Properties

Compound Name7-tert-butyl-1-[4-[7-[7-[4-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-3-methylpyrene
PubChem CID123159815
Molecular FormulaC84H70
Molecular Weight1079.48 g/mol
Exact Mass1078.55
IUPAC Name7-tert-butyl-1-[4-[7-[7-[4-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-3-methylpyrene
SMILESCc1cc(-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)C(C)(C)c5cc(-c7ccc(-c8cc(C)c9ccc%10cc(C(C)(C)C)cc%11ccc8c9c%10%11)cc7)ccc5-6)ccc3-4)cc2)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
InChIInChI=1S/C84H70/c1-47-37-71(69-35-27-59-41-61(81(3,4)5)39-57-25-29-63(47)79(69)77(57)59)51-17-13-49(14-18-51)53-21-31-65-67-33-23-55(45-75(67)83(9,10)73(65)43-53)56-24-34-68-66-32-22-54(44-74(66)84(11,12)76(68)46-56)50-15-19-52(20-16-50)72-38-48(2)64-30-26-58-40-62(82(6,7)8)42-60-28-36-70(72)80(64)78(58)60/h13-46H,1-12H3
InChIKeyWLPFTEJXEUBJSI-UHFFFAOYSA-N
XLogP23.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.48
LogP ≤ 523.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

7-tert-butyl-1-[4-(9,9-dimethylfluoren-2-yl)phenyl]-3-methylpyrene;1-[4-(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]pyrene;7-tert-butyl-1-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;2,7-ditert-butyl-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;1-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;4-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene
CID 162218969
7-(7-tert-butyl-1-methylpyren-4-yl)-N,N-bis(4-tert-butylphenyl)-9,9-dimethylfluoren-2-amine
CID 146340572
7-tert-butyl-1-[7-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene;7-tert-butyl-1-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]pyrene;1-[7-[7-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7-methylpyrene
CID 158674016
7-tert-butyl-1-[4-[4-[4-[7-[7-[4-(7-tert-butyl-3-methyl-4,6-dihydropyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]phenyl]-3-methylpyrene
CID 123711034
7-tert-butyl-1-[3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-3-methylpyrene;7-tert-butyl-1-[3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]pyrene;7-tert-butyl-1-[3-(9,9-dimethylfluoren-2-yl)phenyl]-3-methylpyrene;7-tert-butyl-1-[2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]pyrene;7-tert-butyl-1-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]pyrene;7-tert-butyl-1-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;7-tert-butyl-1-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]pyrene;4-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]pyrene;1-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;4-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;molecular hydrogen
CID 159599875
2,7-bis(3,5-dimethylphenyl)-9,9-dimethylfluorene;1,3,6,8-tetrakis(4-tert-butylphenyl)pyrene
CID 160842443
3-[7-[7-tert-butyl-3-[7-(3-hydroxypropyl)-9,9-dimethylfluoren-2-yl]pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol
CID 90400395
2,7-ditert-butyl-1-[7-(2,7-ditert-butylpyren-4-yl)-9,9-dimethylfluoren-2-yl]pyrene
CID 59828084
7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene
CID 59629648
5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene
CID 58390243
17-tert-butyl-6-(9,9-dimethylfluoren-2-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
CID 58402162
7-tert-butyl-1,3-dimethylpyrene
CID 10446723

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-[4-[7-[7-[4-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-3-methylpyrene?
The IUPAC name of 7-tert-butyl-1-[4-[7-[7-[4-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-3-methylpyrene (CID 123159815) is 7-tert-butyl-1-[4-[7-[7-[4-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-3-methylpyrene.
What is the SMILES notation for 7-tert-butyl-1-[4-[7-[7-[4-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-3-methylpyrene?
The canonical SMILES for 7-tert-butyl-1-[4-[7-[7-[4-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-3-methylpyrene is Cc1cc(-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)C(C)(C)c5cc(-c7ccc(-c8cc(C)c9ccc%10cc(C(C)(C)C)cc%11ccc8c9c%10%11)cc7)ccc5-6)ccc3-4)cc2)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43.
What is the InChIKey of 7-tert-butyl-1-[4-[7-[7-[4-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-3-methylpyrene?
The InChIKey is WLPFTEJXEUBJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H70/c1-47-37-71(69-35-27-59-41-61(81(3,4)5)39-57-25-29-63(47)79(69)77(57)59)51-17-13-49(14-18-51)53-21-31-65-67-33-23-55(45-75(67)83(9,10)73(65)43-53)56-24-34-68-66-32-22-54(44-74(66)84(11,12)76(68)46-56)50-15-19-52(20-16-50)72-38-48(2)64-30-26-58-40-62(82(6,7)8)42-60-28-36-70(72)80(64)78(58)60/h13-46H,1-12H3.
What are the key properties of 7-tert-butyl-1-[4-[7-[7-[4-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-3-methylpyrene?
7-tert-butyl-1-[4-[7-[7-[4-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-3-methylpyrene has a molecular weight of 1079.48 g/mol, XLogP of 23.64, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-[4-[7-[7-[4-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-3-methylpyrene is sourced from PubChem (CID 123159815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).