2-(4-cyclohexyl-N-[3,8-dicyclohexyl-6-(4-cyclohexyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-5-ethenyl-4-methylphenanthren-1-yl]anilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol

C95H98N2O2 — CID 129153657

IUPAC2-(4-cyclohexyl-N-[3,8-dicyclohexyl-6-(4-cyclohexyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-5-ethenyl-4-methylphenanthren-1-yl]anilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol
SMILESC=Cc1c(N(c2ccc(C3CCCCC3)cc2)c2cccc3c2oc2c(-c4ccccc4C(C)C)cccc23)cc(C2CCCCC2)c2ccc3c(N(c4ccc(C5CCCCC5)cc4)c4cccc(-c5cccc(-c6ccccc6C(C)C)c5)c4O)cc(C4CCCCC4)c(C)c3c12
InChIInChI=1S/C95H98N2O2/c1-7-74-89(97(73-54-50-67(51-55-73)65-30-14-9-15-31-65)88-47-27-45-83-82-44-25-43-81(94(82)99-95(83)88)79-41-23-21-39-76(79)62(4)5)60-86(69-34-18-11-19-35-69)80-56-57-84-90(59-85(63(6)91(84)92(74)80)68-32-16-10-17-33-68)96(72-52-48-66(49-53-72)64-28-12-8-13-29-64)87-46-26-42-78(93(87)98)71-37-24-36-70(58-71)77-40-22-20-38-75(77)61(2)3/h7,20-27,36-62,64-65,68-69,98H,1,8-19,28-35H2,2-6H3
InChIKeyJQEUKUJOVAEMBH-UHFFFAOYSA-N
MW1299.84 g/mol
LogP28.93
Rot. Bonds16

About 2-(4-cyclohexyl-N-[3,8-dicyclohexyl-6-(4-cyclohexyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-5-ethenyl-4-methylphenanthren-1-yl]anilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol

2-(4-cyclohexyl-N-[3,8-dicyclohexyl-6-(4-cyclohexyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-5-ethenyl-4-methylphenanthren-1-yl]anilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol (PubChem CID 129153657) has the molecular formula C95H98N2O2 and a molecular weight of 1299.84 g/mol. Its IUPAC name is 2-(4-cyclohexyl-N-[3,8-dicyclohexyl-6-(4-cyclohexyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-5-ethenyl-4-methylphenanthren-1-yl]anilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol.

Molecular Properties

Compound Name2-(4-cyclohexyl-N-[3,8-dicyclohexyl-6-(4-cyclohexyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-5-ethenyl-4-methylphenanthren-1-yl]anilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol
PubChem CID129153657
Molecular FormulaC95H98N2O2
Molecular Weight1299.84 g/mol
Exact Mass1298.76
IUPAC Name2-(4-cyclohexyl-N-[3,8-dicyclohexyl-6-(4-cyclohexyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-5-ethenyl-4-methylphenanthren-1-yl]anilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol
SMILESC=Cc1c(N(c2ccc(C3CCCCC3)cc2)c2cccc3c2oc2c(-c4ccccc4C(C)C)cccc23)cc(C2CCCCC2)c2ccc3c(N(c4ccc(C5CCCCC5)cc4)c4cccc(-c5cccc(-c6ccccc6C(C)C)c5)c4O)cc(C4CCCCC4)c(C)c3c12
InChIInChI=1S/C95H98N2O2/c1-7-74-89(97(73-54-50-67(51-55-73)65-30-14-9-15-31-65)88-47-27-45-83-82-44-25-43-81(94(82)99-95(83)88)79-41-23-21-39-76(79)62(4)5)60-86(69-34-18-11-19-35-69)80-56-57-84-90(59-85(63(6)91(84)92(74)80)68-32-16-10-17-33-68)96(72-52-48-66(49-53-72)64-28-12-8-13-29-64)87-46-26-42-78(93(87)98)71-37-24-36-70(58-71)77-40-22-20-38-75(77)61(2)3/h7,20-27,36-62,64-65,68-69,98H,1,8-19,28-35H2,2-6H3
InChIKeyJQEUKUJOVAEMBH-UHFFFAOYSA-N
XLogP28.93
TPSA39.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001299.84
LogP ≤ 528.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-cyclohexyl-N-[3,8-dicyclohexyl-6-(4-cyclohexyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-5-ethenyl-4-methylphenanthren-1-yl]anilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol with MolForge

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Related Compounds

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
2-(N-[3,8-dicyclopentyl-6-(2,4-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-2,4-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol
CID 129133517
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-dicyclohexyl-6-(4-ethyl-N-[6-(2-ethylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-ethylanilino)-6-[3-(2-ethylphenyl)phenyl]phenol
CID 129133478
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
1-N,6-N-bis(4-cyclohexylphenyl)-3,8-dicyclopentyl-1-N,6-N-bis[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]pyrene-1,6-diamine;3,8-dicyclohexyl-1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]pyrene-1,6-diamine;3,8-dicyclopentyl-1-N,6-N-bis(2,4-dimethylphenyl)-1-N,6-N-bis[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]pyrene-1,6-diamine;3,8-dicyclopentyl-1-N,6-N-bis(3,4-dimethylphenyl)-1-N,6-N-bis[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]pyrene-1,6-diamine
CID 160893789
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
2-(N-[3,8-di(propan-2-yl)-6-(4-propan-2-yl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-4-propan-2-ylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol
CID 129133505
2-(N-[6-(3,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol
CID 129133479
2-(N-[3,8-di(propan-2-yl)-6-(3-propan-2-yl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)pyren-1-yl]-3-propan-2-ylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol
CID 129133503
2-(N-[6-(2,5-dimethyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-3,8-di(propan-2-yl)pyren-1-yl]-2,5-dimethylanilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol
CID 129133500
4-N,20-N-bis(4-cyclohexylphenyl)-20-N-[6-[3-[4-[6-(N-[20-[4-(3,5-dimethylphenyl)-N-(6-phenyldibenzofuran-4-yl)anilino]-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-3,5-dimethylanilino)dibenzofuran-4-yl]phenyl]phenyl]dibenzofuran-4-yl]-4-N-(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
CID 167244473

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexyl-N-[3,8-dicyclohexyl-6-(4-cyclohexyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-5-ethenyl-4-methylphenanthren-1-yl]anilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol?
The IUPAC name of 2-(4-cyclohexyl-N-[3,8-dicyclohexyl-6-(4-cyclohexyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-5-ethenyl-4-methylphenanthren-1-yl]anilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol (CID 129153657) is 2-(4-cyclohexyl-N-[3,8-dicyclohexyl-6-(4-cyclohexyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-5-ethenyl-4-methylphenanthren-1-yl]anilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol.
What is the SMILES notation for 2-(4-cyclohexyl-N-[3,8-dicyclohexyl-6-(4-cyclohexyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-5-ethenyl-4-methylphenanthren-1-yl]anilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol?
The canonical SMILES for 2-(4-cyclohexyl-N-[3,8-dicyclohexyl-6-(4-cyclohexyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-5-ethenyl-4-methylphenanthren-1-yl]anilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol is C=Cc1c(N(c2ccc(C3CCCCC3)cc2)c2cccc3c2oc2c(-c4ccccc4C(C)C)cccc23)cc(C2CCCCC2)c2ccc3c(N(c4ccc(C5CCCCC5)cc4)c4cccc(-c5cccc(-c6ccccc6C(C)C)c5)c4O)cc(C4CCCCC4)c(C)c3c12.
What is the InChIKey of 2-(4-cyclohexyl-N-[3,8-dicyclohexyl-6-(4-cyclohexyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-5-ethenyl-4-methylphenanthren-1-yl]anilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol?
The InChIKey is JQEUKUJOVAEMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H98N2O2/c1-7-74-89(97(73-54-50-67(51-55-73)65-30-14-9-15-31-65)88-47-27-45-83-82-44-25-43-81(94(82)99-95(83)88)79-41-23-21-39-76(79)62(4)5)60-86(69-34-18-11-19-35-69)80-56-57-84-90(59-85(63(6)91(84)92(74)80)68-32-16-10-17-33-68)96(72-52-48-66(49-53-72)64-28-12-8-13-29-64)87-46-26-42-78(93(87)98)71-37-24-36-70(58-71)77-40-22-20-38-75(77)61(2)3/h7,20-27,36-62,64-65,68-69,98H,1,8-19,28-35H2,2-6H3.
What are the key properties of 2-(4-cyclohexyl-N-[3,8-dicyclohexyl-6-(4-cyclohexyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-5-ethenyl-4-methylphenanthren-1-yl]anilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol?
2-(4-cyclohexyl-N-[3,8-dicyclohexyl-6-(4-cyclohexyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-5-ethenyl-4-methylphenanthren-1-yl]anilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol has a molecular weight of 1299.84 g/mol, XLogP of 28.93, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexyl-N-[3,8-dicyclohexyl-6-(4-cyclohexyl-N-[6-(2-propan-2-ylphenyl)dibenzofuran-4-yl]anilino)-5-ethenyl-4-methylphenanthren-1-yl]anilino)-6-[3-(2-propan-2-ylphenyl)phenyl]phenol is sourced from PubChem (CID 129153657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).