[4-[1,1-bis[4-[4-(dinaphthalen-2-ylamino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(dinaphthalen-2-ylamino)benzoate

C101H69N3O6 — CID 139957827

IUPAC[4-[1,1-bis[4-[4-(dinaphthalen-2-ylamino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(dinaphthalen-2-ylamino)benzoate
SMILESCC(c1ccc(OC(=O)c2ccc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)cc2)cc1)(c1ccc(OC(=O)c2ccc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)cc2)cc1)c1ccc(OC(=O)c2ccc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C101H69N3O6/c1-101(83-38-56-95(57-39-83)108-98(105)74-32-44-86(45-33-74)102(89-50-26-68-14-2-8-20-77(68)62-89)90-51-27-69-15-3-9-21-78(69)63-90,84-40-58-96(59-41-84)109-99(106)75-34-46-87(47-35-75)103(91-52-28-70-16-4-10-22-79(70)64-91)92-53-29-71-17-5-11-23-80(71)65-92)85-42-60-97(61-43-85)110-100(107)76-36-48-88(49-37-76)104(93-54-30-72-18-6-12-24-81(72)66-93)94-55-31-73-19-7-13-25-82(73)67-94/h2-67H,1H3
InChIKeyXKBPVVNSYNKULV-UHFFFAOYSA-N
MW1420.68 g/mol
LogP26.03
Rot. Bonds18

About [4-[1,1-bis[4-[4-(dinaphthalen-2-ylamino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(dinaphthalen-2-ylamino)benzoate

[4-[1,1-bis[4-[4-(dinaphthalen-2-ylamino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(dinaphthalen-2-ylamino)benzoate (PubChem CID 139957827) has the molecular formula C101H69N3O6 and a molecular weight of 1420.68 g/mol. Its IUPAC name is [4-[1,1-bis[4-[4-(dinaphthalen-2-ylamino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(dinaphthalen-2-ylamino)benzoate.

Molecular Properties

Compound Name[4-[1,1-bis[4-[4-(dinaphthalen-2-ylamino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(dinaphthalen-2-ylamino)benzoate
PubChem CID139957827
Molecular FormulaC101H69N3O6
Molecular Weight1420.68 g/mol
Exact Mass1419.52
IUPAC Name[4-[1,1-bis[4-[4-(dinaphthalen-2-ylamino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(dinaphthalen-2-ylamino)benzoate
SMILESCC(c1ccc(OC(=O)c2ccc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)cc2)cc1)(c1ccc(OC(=O)c2ccc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)cc2)cc1)c1ccc(OC(=O)c2ccc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C101H69N3O6/c1-101(83-38-56-95(57-39-83)108-98(105)74-32-44-86(45-33-74)102(89-50-26-68-14-2-8-20-77(68)62-89)90-51-27-69-15-3-9-21-78(69)63-90,84-40-58-96(59-41-84)109-99(106)75-34-46-87(47-35-75)103(91-52-28-70-16-4-10-22-79(70)64-91)92-53-29-71-17-5-11-23-80(71)65-92)85-42-60-97(61-43-85)110-100(107)76-36-48-88(49-37-76)104(93-54-30-72-18-6-12-24-81(72)66-93)94-55-31-73-19-7-13-25-82(73)67-94/h2-67H,1H3
InChIKeyXKBPVVNSYNKULV-UHFFFAOYSA-N
XLogP26.03
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001420.68
LogP ≤ 526.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[4-[1,1-bis[4-[4-(N-naphthalen-2-ylanilino)benzoyl]oxyphenyl]propyl]phenyl] 4-(N-naphthalen-2-ylanilino)benzoate
CID 139957847
[4-[1,1-bis[4-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoyl]oxyphenyl]ethyl]phenyl] 4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]benzoate
CID 139957800
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778
methyl 4-(N-naphthalen-2-ylanilino)benzoate
CID 165349713
[4-(N-(4-benzoyloxyphenyl)anilino)phenyl] benzoate
CID 163872416
naphthalen-2-yl 4-methoxybenzoate
CID 532400
phenyl 4-tert-butylbenzoate
CID 733785
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
[4-[2-[4-[1,1-bis[4-(3,5-dihydroxybenzoyl)oxyphenyl]ethyl]phenyl]propan-2-yl]phenyl] 3,5-dihydroxybenzoate
CID 67988204
naphthalen-2-yl 4-(4-chlorobenzoyl)oxybenzoate
CID 58741740
bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
CID 102500670
phenyl 4-(2-methylbutan-2-yl)benzoate
CID 67160736

Frequently Asked Questions

What is the IUPAC name of [4-[1,1-bis[4-[4-(dinaphthalen-2-ylamino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(dinaphthalen-2-ylamino)benzoate?
The IUPAC name of [4-[1,1-bis[4-[4-(dinaphthalen-2-ylamino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(dinaphthalen-2-ylamino)benzoate (CID 139957827) is [4-[1,1-bis[4-[4-(dinaphthalen-2-ylamino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(dinaphthalen-2-ylamino)benzoate.
What is the SMILES notation for [4-[1,1-bis[4-[4-(dinaphthalen-2-ylamino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(dinaphthalen-2-ylamino)benzoate?
The canonical SMILES for [4-[1,1-bis[4-[4-(dinaphthalen-2-ylamino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(dinaphthalen-2-ylamino)benzoate is CC(c1ccc(OC(=O)c2ccc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)cc2)cc1)(c1ccc(OC(=O)c2ccc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)cc2)cc1)c1ccc(OC(=O)c2ccc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)cc2)cc1.
What is the InChIKey of [4-[1,1-bis[4-[4-(dinaphthalen-2-ylamino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(dinaphthalen-2-ylamino)benzoate?
The InChIKey is XKBPVVNSYNKULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H69N3O6/c1-101(83-38-56-95(57-39-83)108-98(105)74-32-44-86(45-33-74)102(89-50-26-68-14-2-8-20-77(68)62-89)90-51-27-69-15-3-9-21-78(69)63-90,84-40-58-96(59-41-84)109-99(106)75-34-46-87(47-35-75)103(91-52-28-70-16-4-10-22-79(70)64-91)92-53-29-71-17-5-11-23-80(71)65-92)85-42-60-97(61-43-85)110-100(107)76-36-48-88(49-37-76)104(93-54-30-72-18-6-12-24-81(72)66-93)94-55-31-73-19-7-13-25-82(73)67-94/h2-67H,1H3.
What are the key properties of [4-[1,1-bis[4-[4-(dinaphthalen-2-ylamino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(dinaphthalen-2-ylamino)benzoate?
[4-[1,1-bis[4-[4-(dinaphthalen-2-ylamino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(dinaphthalen-2-ylamino)benzoate has a molecular weight of 1420.68 g/mol, XLogP of 26.03, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1-bis[4-[4-(dinaphthalen-2-ylamino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(dinaphthalen-2-ylamino)benzoate is sourced from PubChem (CID 139957827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).