3,8-dicyclohexyl-1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine

C80H68N2O2 — CID 118333169

IUPAC3,8-dicyclohexyl-1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine
SMILESCc1cccc(C)c1N(c1cccc(-c2cccc3c2oc2ccccc23)c1)c1cc(C2CCCCC2)c2ccc3c(N(c4cccc(-c5cccc6c5oc5ccccc56)c4)c4c(C)cccc4C)cc(C4CCCCC4)c4ccc1c2c43
InChIInChI=1S/C80H68N2O2/c1-49-21-15-22-50(2)77(49)81(57-31-17-29-55(45-57)59-35-19-37-65-61-33-11-13-39-73(61)83-79(59)65)71-47-69(53-25-7-5-8-26-53)63-42-44-68-72(48-70(54-27-9-6-10-28-54)64-41-43-67(71)75(63)76(64)68)82(78-51(3)23-16-24-52(78)4)58-32-18-30-56(46-58)60-36-20-38-66-62-34-12-14-40-74(62)84-80(60)66/h11-24,29-48,53-54H,5-10,25-28H2,1-4H3
InChIKeyLJPHJIVCWLIPLM-UHFFFAOYSA-N
MW1089.44 g/mol
LogP23.99
Rot. Bonds10

About 3,8-dicyclohexyl-1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine

3,8-dicyclohexyl-1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine (PubChem CID 118333169) has the molecular formula C80H68N2O2 and a molecular weight of 1089.44 g/mol. Its IUPAC name is 3,8-dicyclohexyl-1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name3,8-dicyclohexyl-1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine
PubChem CID118333169
Molecular FormulaC80H68N2O2
Molecular Weight1089.44 g/mol
Exact Mass1088.53
IUPAC Name3,8-dicyclohexyl-1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine
SMILESCc1cccc(C)c1N(c1cccc(-c2cccc3c2oc2ccccc23)c1)c1cc(C2CCCCC2)c2ccc3c(N(c4cccc(-c5cccc6c5oc5ccccc56)c4)c4c(C)cccc4C)cc(C4CCCCC4)c4ccc1c2c43
InChIInChI=1S/C80H68N2O2/c1-49-21-15-22-50(2)77(49)81(57-31-17-29-55(45-57)59-35-19-37-65-61-33-11-13-39-73(61)83-79(59)65)71-47-69(53-25-7-5-8-26-53)63-42-44-68-72(48-70(54-27-9-6-10-28-54)64-41-43-67(71)75(63)76(64)68)82(78-51(3)23-16-24-52(78)4)58-32-18-30-56(46-58)60-36-20-38-66-62-34-12-14-40-74(62)84-80(60)66/h11-24,29-48,53-54H,5-10,25-28H2,1-4H3
InChIKeyLJPHJIVCWLIPLM-UHFFFAOYSA-N
XLogP23.99
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.44
LogP ≤ 523.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(N-[3,8-dicyclohexyl-6-(3-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)pyren-1-yl]-3-ethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol
CID 144919103
3,8-dicyclopentyl-1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine
CID 121274506
2-(N-[3,8-dicyclohexyl-6-(N,3-dimethylanilino)pyren-1-yl]anilino)-6-[3-(2-methylphenyl)phenyl]phenol;4-(2-ethylphenyl)dibenzofuran
CID 144919212
2-(N-[3,8-dicyclohexyl-6-(2-methyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol
CID 129133516
2-(N-[3,8-dicyclopentyl-6-(2-methyl-N-[6-(2-methylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol
CID 129133511
2-(N-[3,8-dicyclopentyl-6-(2,6-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2,6-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol
CID 129133488
N-(3,8-dicyclohexylpyren-1-yl)-N-phenyldibenzofuran-4-amine;N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine;N-(3,8-dimethylpyren-1-yl)-N-phenyldibenzofuran-4-amine
CID 158759545
N-(3-dibenzofuran-4-ylphenyl)-4-methyl-3-(2-methylphenyl)-N-(4-phenylphenyl)aniline
CID 130250362
1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 58461954
1-N,6-N-bis(naphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine;3,8-dicyclohexyl-1-N,6-N-bis(naphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dimethyl-1-N,6-N-bis(naphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 159507395
2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-4-ylphenyl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]aniline
CID 170302915
9-N,10-N-bis(4-dibenzofuran-4-ylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine;N-(4-dibenzofuran-4-ylphenyl)-3,8-diethyl-N-phenylpyren-1-amine;N-(4-dibenzofuran-4-ylphenyl)-3,8-dimethyl-N-phenylpyren-1-amine;N-(4-dibenzofuran-4-ylphenyl)-N,10-diphenylanthracen-9-amine;3,8-ditert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-phenylpyren-1-amine;3,8-dicyclohexyl-N-(4-dibenzofuran-4-ylphenyl)-N-phenylpyren-1-amine
CID 158143351

Frequently Asked Questions

What is the IUPAC name of 3,8-dicyclohexyl-1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine?
The IUPAC name of 3,8-dicyclohexyl-1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine (CID 118333169) is 3,8-dicyclohexyl-1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 3,8-dicyclohexyl-1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 3,8-dicyclohexyl-1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine is Cc1cccc(C)c1N(c1cccc(-c2cccc3c2oc2ccccc23)c1)c1cc(C2CCCCC2)c2ccc3c(N(c4cccc(-c5cccc6c5oc5ccccc56)c4)c4c(C)cccc4C)cc(C4CCCCC4)c4ccc1c2c43.
What is the InChIKey of 3,8-dicyclohexyl-1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine?
The InChIKey is LJPHJIVCWLIPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H68N2O2/c1-49-21-15-22-50(2)77(49)81(57-31-17-29-55(45-57)59-35-19-37-65-61-33-11-13-39-73(61)83-79(59)65)71-47-69(53-25-7-5-8-26-53)63-42-44-68-72(48-70(54-27-9-6-10-28-54)64-41-43-67(71)75(63)76(64)68)82(78-51(3)23-16-24-52(78)4)58-32-18-30-56(46-58)60-36-20-38-66-62-34-12-14-40-74(62)84-80(60)66/h11-24,29-48,53-54H,5-10,25-28H2,1-4H3.
What are the key properties of 3,8-dicyclohexyl-1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine?
3,8-dicyclohexyl-1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine has a molecular weight of 1089.44 g/mol, XLogP of 23.99, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dicyclohexyl-1-N,6-N-bis(3-dibenzofuran-4-ylphenyl)-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 118333169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).