3,8-bis(2,6-ditert-butyl-10-phenylanthracen-9-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine

C100H92N2 — CID 59309088

IUPAC3,8-bis(2,6-ditert-butyl-10-phenylanthracen-9-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(-c3c4ccc(C(C)(C)C)cc4c(-c4ccccc4)c4ccc(C(C)(C)C)cc34)c3ccc4c(N(c5ccc(C)cc5)c5ccc(C)cc5)cc(-c5c6ccc(C(C)(C)C)cc6c(-c6ccccc6)c6ccc(C(C)(C)C)cc56)c5ccc2c3c54)cc1
InChIInChI=1S/C100H92N2/c1-61-27-39-71(40-28-61)101(72-41-29-62(2)30-42-72)89-59-87(93-77-49-37-67(97(5,6)7)55-83(77)91(65-23-19-17-20-24-65)75-47-35-69(57-85(75)93)99(11,12)13)79-52-54-82-90(102(73-43-31-63(3)32-44-73)74-45-33-64(4)34-46-74)60-88(80-51-53-81(89)95(79)96(80)82)94-78-50-38-68(98(8,9)10)56-84(78)92(66-25-21-18-22-26-66)76-48-36-70(58-86(76)94)100(14,15)16/h17-60H,1-16H3
InChIKeyOTUXBSDCPWGBAX-UHFFFAOYSA-N
MW1321.85 g/mol
LogP29.23
Rot. Bonds10

About 3,8-bis(2,6-ditert-butyl-10-phenylanthracen-9-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine

3,8-bis(2,6-ditert-butyl-10-phenylanthracen-9-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine (PubChem CID 59309088) has the molecular formula C100H92N2 and a molecular weight of 1321.85 g/mol. Its IUPAC name is 3,8-bis(2,6-ditert-butyl-10-phenylanthracen-9-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name3,8-bis(2,6-ditert-butyl-10-phenylanthracen-9-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine
PubChem CID59309088
Molecular FormulaC100H92N2
Molecular Weight1321.85 g/mol
Exact Mass1320.73
IUPAC Name3,8-bis(2,6-ditert-butyl-10-phenylanthracen-9-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(-c3c4ccc(C(C)(C)C)cc4c(-c4ccccc4)c4ccc(C(C)(C)C)cc34)c3ccc4c(N(c5ccc(C)cc5)c5ccc(C)cc5)cc(-c5c6ccc(C(C)(C)C)cc6c(-c6ccccc6)c6ccc(C(C)(C)C)cc56)c5ccc2c3c54)cc1
InChIInChI=1S/C100H92N2/c1-61-27-39-71(40-28-61)101(72-41-29-62(2)30-42-72)89-59-87(93-77-49-37-67(97(5,6)7)55-83(77)91(65-23-19-17-20-24-65)75-47-35-69(57-85(75)93)99(11,12)13)79-52-54-82-90(102(73-43-31-63(3)32-44-73)74-45-33-64(4)34-46-74)60-88(80-51-53-81(89)95(79)96(80)82)94-78-50-38-68(98(8,9)10)56-84(78)92(66-25-21-18-22-26-66)76-48-36-70(58-86(76)94)100(14,15)16/h17-60H,1-16H3
InChIKeyOTUXBSDCPWGBAX-UHFFFAOYSA-N
XLogP29.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001321.85
LogP ≤ 529.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58323056
2,8-ditert-butyl-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene
CID 162426507
6-tert-butyl-1-N,1-N,4-N,4-N-tetrakis(4-phenylphenyl)naphthalene-1,4-diamine
CID 59133377
2,6-ditert-butyl-9,10-bis(4-methylphenyl)anthracene;ethane
CID 144640372
2-N,6-N-bis(4-methylphenyl)-2-N,6-N,9-triphenyl-10-(4-phenylphenyl)anthracene-2,6-diamine
CID 59766189
2,6-ditert-butyl-9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 140869785
1-N,6-N-bis(4-tert-butylphenyl)-3,8-bis(4-methylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58383913
5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene
CID 91269159
N,N,3,8-tetraphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine
CID 118516667
1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene
CID 140869475
4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 59221775
N-[4-[4-[3-tert-butyl-6-[2-[6-tert-butyl-9,10-bis[4-(N-naphthalen-1-ylanilino)phenyl]anthracen-2-yl]-2-methylpropyl]-10-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anthracen-9-yl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 146603265

Frequently Asked Questions

What is the IUPAC name of 3,8-bis(2,6-ditert-butyl-10-phenylanthracen-9-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine?
The IUPAC name of 3,8-bis(2,6-ditert-butyl-10-phenylanthracen-9-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine (CID 59309088) is 3,8-bis(2,6-ditert-butyl-10-phenylanthracen-9-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 3,8-bis(2,6-ditert-butyl-10-phenylanthracen-9-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 3,8-bis(2,6-ditert-butyl-10-phenylanthracen-9-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine is Cc1ccc(N(c2ccc(C)cc2)c2cc(-c3c4ccc(C(C)(C)C)cc4c(-c4ccccc4)c4ccc(C(C)(C)C)cc34)c3ccc4c(N(c5ccc(C)cc5)c5ccc(C)cc5)cc(-c5c6ccc(C(C)(C)C)cc6c(-c6ccccc6)c6ccc(C(C)(C)C)cc56)c5ccc2c3c54)cc1.
What is the InChIKey of 3,8-bis(2,6-ditert-butyl-10-phenylanthracen-9-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine?
The InChIKey is OTUXBSDCPWGBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H92N2/c1-61-27-39-71(40-28-61)101(72-41-29-62(2)30-42-72)89-59-87(93-77-49-37-67(97(5,6)7)55-83(77)91(65-23-19-17-20-24-65)75-47-35-69(57-85(75)93)99(11,12)13)79-52-54-82-90(102(73-43-31-63(3)32-44-73)74-45-33-64(4)34-46-74)60-88(80-51-53-81(89)95(79)96(80)82)94-78-50-38-68(98(8,9)10)56-84(78)92(66-25-21-18-22-26-66)76-48-36-70(58-86(76)94)100(14,15)16/h17-60H,1-16H3.
What are the key properties of 3,8-bis(2,6-ditert-butyl-10-phenylanthracen-9-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine?
3,8-bis(2,6-ditert-butyl-10-phenylanthracen-9-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine has a molecular weight of 1321.85 g/mol, XLogP of 29.23, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis(2,6-ditert-butyl-10-phenylanthracen-9-yl)-1-N,1-N,6-N,6-N-tetrakis(4-methylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 59309088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).