4-[4-[4-(4-amino-3-phenyl-5-phenylmethoxyphenyl)naphthalen-1-yl]phenyl]benzonitrile;4-chloro-2-phenyl-6-phenylmethoxyaniline;4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]benzonitrile

C90H72BClN4O4 — CID 163898681

IUPAC4-[4-[4-(4-amino-3-phenyl-5-phenylmethoxyphenyl)naphthalen-1-yl]phenyl]benzonitrile;4-chloro-2-phenyl-6-phenylmethoxyaniline;4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]benzonitrile
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4ccc(C#N)cc4)cc3)c3ccccc23)OC1(C)C.N#Cc1ccc(-c2ccc(-c3ccc(-c4cc(OCc5ccccc5)c(N)c(-c5ccccc5)c4)c4ccccc34)cc2)cc1.Nc1c(OCc2ccccc2)cc(Cl)cc1-c1ccccc1
InChIInChI=1S/C42H30N2O.C29H26BNO2.C19H16ClNO/c43-27-29-15-17-31(18-16-29)32-19-21-34(22-20-32)36-23-24-37(39-14-8-7-13-38(36)39)35-25-40(33-11-5-2-6-12-33)42(44)41(26-35)45-28-30-9-3-1-4-10-30;1-28(2)29(3,4)33-30(32-28)27-18-17-24(25-7-5-6-8-26(25)27)23-15-13-22(14-16-23)21-11-9-20(19-31)10-12-21;20-16-11-17(15-9-5-2-6-10-15)19(21)18(12-16)22-13-14-7-3-1-4-8-14/h1-26H,28,44H2;5-18H,1-4H3;1-12H,13,21H2
InChIKeyQHWXRIJTFMCSMY-UHFFFAOYSA-N
MW1319.85 g/mol
LogP22.05
Rot. Bonds14

About 4-[4-[4-(4-amino-3-phenyl-5-phenylmethoxyphenyl)naphthalen-1-yl]phenyl]benzonitrile;4-chloro-2-phenyl-6-phenylmethoxyaniline;4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]benzonitrile

4-[4-[4-(4-amino-3-phenyl-5-phenylmethoxyphenyl)naphthalen-1-yl]phenyl]benzonitrile;4-chloro-2-phenyl-6-phenylmethoxyaniline;4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]benzonitrile (PubChem CID 163898681) has the molecular formula C90H72BClN4O4 and a molecular weight of 1319.85 g/mol. Its IUPAC name is 4-[4-[4-(4-amino-3-phenyl-5-phenylmethoxyphenyl)naphthalen-1-yl]phenyl]benzonitrile;4-chloro-2-phenyl-6-phenylmethoxyaniline;4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(4-amino-3-phenyl-5-phenylmethoxyphenyl)naphthalen-1-yl]phenyl]benzonitrile;4-chloro-2-phenyl-6-phenylmethoxyaniline;4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]benzonitrile
PubChem CID163898681
Molecular FormulaC90H72BClN4O4
Molecular Weight1319.85 g/mol
Exact Mass1318.53
IUPAC Name4-[4-[4-(4-amino-3-phenyl-5-phenylmethoxyphenyl)naphthalen-1-yl]phenyl]benzonitrile;4-chloro-2-phenyl-6-phenylmethoxyaniline;4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]benzonitrile
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4ccc(C#N)cc4)cc3)c3ccccc23)OC1(C)C.N#Cc1ccc(-c2ccc(-c3ccc(-c4cc(OCc5ccccc5)c(N)c(-c5ccccc5)c4)c4ccccc34)cc2)cc1.Nc1c(OCc2ccccc2)cc(Cl)cc1-c1ccccc1
InChIInChI=1S/C42H30N2O.C29H26BNO2.C19H16ClNO/c43-27-29-15-17-31(18-16-29)32-19-21-34(22-20-32)36-23-24-37(39-14-8-7-13-38(36)39)35-25-40(33-11-5-2-6-12-33)42(44)41(26-35)45-28-30-9-3-1-4-10-30;1-28(2)29(3,4)33-30(32-28)27-18-17-24(25-7-5-6-8-26(25)27)23-15-13-22(14-16-23)21-11-9-20(19-31)10-12-21;20-16-11-17(15-9-5-2-6-10-15)19(21)18(12-16)22-13-14-7-3-1-4-8-14/h1-26H,28,44H2;5-18H,1-4H3;1-12H,13,21H2
InChIKeyQHWXRIJTFMCSMY-UHFFFAOYSA-N
XLogP22.05
TPSA136.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001319.85
LogP ≤ 522.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[4-(4-amino-3-phenyl-5-phenylmethoxyphenyl)naphthalen-1-yl]phenyl]benzonitrile;4-chloro-2-phenyl-6-phenylmethoxyaniline;4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-amino-3-phenyl-5-phenylmethoxyphenyl)naphthalen-1-yl]phenyl]benzonitrile;4-chloro-2-phenyl-6-phenylmethoxyaniline;4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4-(4-amino-3-phenyl-5-phenylmethoxyphenyl)naphthalen-1-yl]phenyl]benzonitrile;4-chloro-2-phenyl-6-phenylmethoxyaniline;4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]benzonitrile (CID 163898681) is 4-[4-[4-(4-amino-3-phenyl-5-phenylmethoxyphenyl)naphthalen-1-yl]phenyl]benzonitrile;4-chloro-2-phenyl-6-phenylmethoxyaniline;4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(4-amino-3-phenyl-5-phenylmethoxyphenyl)naphthalen-1-yl]phenyl]benzonitrile;4-chloro-2-phenyl-6-phenylmethoxyaniline;4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-(4-amino-3-phenyl-5-phenylmethoxyphenyl)naphthalen-1-yl]phenyl]benzonitrile;4-chloro-2-phenyl-6-phenylmethoxyaniline;4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]benzonitrile is CC1(C)OB(c2ccc(-c3ccc(-c4ccc(C#N)cc4)cc3)c3ccccc23)OC1(C)C.N#Cc1ccc(-c2ccc(-c3ccc(-c4cc(OCc5ccccc5)c(N)c(-c5ccccc5)c4)c4ccccc34)cc2)cc1.Nc1c(OCc2ccccc2)cc(Cl)cc1-c1ccccc1.
What is the InChIKey of 4-[4-[4-(4-amino-3-phenyl-5-phenylmethoxyphenyl)naphthalen-1-yl]phenyl]benzonitrile;4-chloro-2-phenyl-6-phenylmethoxyaniline;4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]benzonitrile?
The InChIKey is QHWXRIJTFMCSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N2O.C29H26BNO2.C19H16ClNO/c43-27-29-15-17-31(18-16-29)32-19-21-34(22-20-32)36-23-24-37(39-14-8-7-13-38(36)39)35-25-40(33-11-5-2-6-12-33)42(44)41(26-35)45-28-30-9-3-1-4-10-30;1-28(2)29(3,4)33-30(32-28)27-18-17-24(25-7-5-6-8-26(25)27)23-15-13-22(14-16-23)21-11-9-20(19-31)10-12-21;20-16-11-17(15-9-5-2-6-10-15)19(21)18(12-16)22-13-14-7-3-1-4-8-14/h1-26H,28,44H2;5-18H,1-4H3;1-12H,13,21H2.
What are the key properties of 4-[4-[4-(4-amino-3-phenyl-5-phenylmethoxyphenyl)naphthalen-1-yl]phenyl]benzonitrile;4-chloro-2-phenyl-6-phenylmethoxyaniline;4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]benzonitrile?
4-[4-[4-(4-amino-3-phenyl-5-phenylmethoxyphenyl)naphthalen-1-yl]phenyl]benzonitrile;4-chloro-2-phenyl-6-phenylmethoxyaniline;4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]benzonitrile has a molecular weight of 1319.85 g/mol, XLogP of 22.05, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-amino-3-phenyl-5-phenylmethoxyphenyl)naphthalen-1-yl]phenyl]benzonitrile;4-chloro-2-phenyl-6-phenylmethoxyaniline;4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]benzonitrile is sourced from PubChem (CID 163898681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).