4-[4-[4-[dibenzofuran-4-yl-(2-phenylphenyl)boranyl]phenyl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-N,N-diphenylaniline;N-[4-[4-(4-diphenylboranylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]phenyl]-N-(2-phenylphenyl)-5a,9a-dihydrodibenzofuran-4-amine

C144H94B2N2O4 — CID 159878640

About 4-[4-[4-[dibenzofuran-4-yl-(2-phenylphenyl)boranyl]phenyl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-N,N-diphenylaniline;N-[4-[4-(4-diphenylboranylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]phenyl]-N-(2-phenylphenyl)-5a,9a-dihydrodibenzofuran-4-amine

4-[4-[4-[dibenzofuran-4-yl-(2-phenylphenyl)boranyl]phenyl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-N,N-diphenylaniline;N-[4-[4-(4-diphenylboranylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]phenyl]-N-(2-phenylphenyl)-5a,9a-dihydrodibenzofuran-4-amine (PubChem CID 159878640) has the molecular formula C144H94B2N2O4 and a molecular weight of 1937.97 g/mol. Its IUPAC name is 4-[4-[4-[dibenzofuran-4-yl-(2-phenylphenyl)boranyl]phenyl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-N,N-diphenylaniline;N-[4-[4-(4-diphenylboranylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]phenyl]-N-(2-phenylphenyl)-5a,9a-dihydrodibenzofuran-4-amine.

Molecular Properties

• Compound Name: 4-[4-[4-[dibenzofuran-4-yl-(2-phenylphenyl)boranyl]phenyl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-N,N-diphenylaniline;N-[4-[4-(4-diphenylboranylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]phenyl]-N-(2-phenylphenyl)-5a,9a-dihydrodibenzofuran-4-amine
• PubChem CID: 159878640
• Molecular Formula: C144H94B2N2O4
• Molecular Weight: 1937.97 g/mol
• Exact Mass: 1936.74
• IUPAC Name: 4-[4-[4-[dibenzofuran-4-yl-(2-phenylphenyl)boranyl]phenyl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-N,N-diphenylaniline;N-[4-[4-(4-diphenylboranylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]phenyl]-N-(2-phenylphenyl)-5a,9a-dihydrodibenzofuran-4-amine
• SMILES: C1=CC2Oc3c(cccc3N(c3ccc(-c4ccc5c(c4)Oc4cccc6c4c-5cc4c5ccccc5c(-c5ccc(B(c7ccccc7)c7ccccc7)cc5)cc64)cc3)c3ccccc3-c3ccccc3)C2C=C1.c1ccc(-c2ccccc2B(c2ccc(-c3cc4c5cccc6c5c(cc4c4ccccc34)-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3O6)cc2)c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C72H46BNO2.C72H48BNO2/c1-4-18-48(19-5-1)55-24-12-14-30-66(55)73(67-31-16-29-61-58-27-13-15-32-68(58)76-72(61)67)51-39-34-49(35-40-51)62-45-64-60-28-17-33-69-71(60)65(46-63(64)57-26-11-10-25-56(57)62)59-43-38-50(44-70(59)75-69)47-36-41-54(42-37-47)74(52-20-6-2-7-21-52)53-22-8-3-9-23-53;1-4-18-48(19-5-1)55-24-12-14-30-66(55)74(67-31-16-29-61-58-27-13-15-32-68(58)76-72(61)67)54-41-36-47(37-42-54)50-38-43-59-65-46-63-57-26-11-10-25-56(57)62(45-64(63)60-28-17-33-69(71(60)65)75-70(59)44-50)49-34-39-53(40-35-49)73(51-20-6-2-7-21-51)52-22-8-3-9-23-52/h1-46H;1-46,58,68H
• InChIKey: NTFYVZBBTNEQGO-UHFFFAOYSA-N
• XLogP: 34.68
• TPSA: 47.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1937.97
LogP ≤ 5	34.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[dibenzofuran-4-yl-(2-phenylphenyl)boranyl]phenyl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-N,N-diphenylaniline;N-[4-[4-(4-diphenylboranylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]phenyl]-N-(2-phenylphenyl)-5a,9a-dihydrodibenzofuran-4-amine?

The IUPAC name of 4-[4-[4-[dibenzofuran-4-yl-(2-phenylphenyl)boranyl]phenyl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-N,N-diphenylaniline;N-[4-[4-(4-diphenylboranylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]phenyl]-N-(2-phenylphenyl)-5a,9a-dihydrodibenzofuran-4-amine (CID 159878640) is 4-[4-[4-[dibenzofuran-4-yl-(2-phenylphenyl)boranyl]phenyl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-N,N-diphenylaniline;N-[4-[4-(4-diphenylboranylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]phenyl]-N-(2-phenylphenyl)-5a,9a-dihydrodibenzofuran-4-amine.

What is the SMILES notation for 4-[4-[4-[dibenzofuran-4-yl-(2-phenylphenyl)boranyl]phenyl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-N,N-diphenylaniline;N-[4-[4-(4-diphenylboranylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]phenyl]-N-(2-phenylphenyl)-5a,9a-dihydrodibenzofuran-4-amine?

The canonical SMILES for 4-[4-[4-[dibenzofuran-4-yl-(2-phenylphenyl)boranyl]phenyl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-N,N-diphenylaniline;N-[4-[4-(4-diphenylboranylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]phenyl]-N-(2-phenylphenyl)-5a,9a-dihydrodibenzofuran-4-amine is C1=CC2Oc3c(cccc3N(c3ccc(-c4ccc5c(c4)Oc4cccc6c4c-5cc4c5ccccc5c(-c5ccc(B(c7ccccc7)c7ccccc7)cc5)cc64)cc3)c3ccccc3-c3ccccc3)C2C=C1.c1ccc(-c2ccccc2B(c2ccc(-c3cc4c5cccc6c5c(cc4c4ccccc34)-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3O6)cc2)c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 4-[4-[4-[dibenzofuran-4-yl-(2-phenylphenyl)boranyl]phenyl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-N,N-diphenylaniline;N-[4-[4-(4-diphenylboranylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]phenyl]-N-(2-phenylphenyl)-5a,9a-dihydrodibenzofuran-4-amine?

The InChIKey is NTFYVZBBTNEQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46BNO2.C72H48BNO2/c1-4-18-48(19-5-1)55-24-12-14-30-66(55)73(67-31-16-29-61-58-27-13-15-32-68(58)76-72(61)67)51-39-34-49(35-40-51)62-45-64-60-28-17-33-69-71(60)65(46-63(64)57-26-11-10-25-56(57)62)59-43-38-50(44-70(59)75-69)47-36-41-54(42-37-47)74(52-20-6-2-7-21-52)53-22-8-3-9-23-53;1-4-18-48(19-5-1)55-24-12-14-30-66(55)74(67-31-16-29-61-58-27-13-15-32-68(58)76-72(61)67)54-41-36-47(37-42-54)50-38-43-59-65-46-63-57-26-11-10-25-56(57)62(45-64(63)60-28-17-33-69(71(60)65)75-70(59)44-50)49-34-39-53(40-35-49)73(51-20-6-2-7-21-51)52-22-8-3-9-23-52/h1-46H;1-46,58,68H.

What are the key properties of 4-[4-[4-[dibenzofuran-4-yl-(2-phenylphenyl)boranyl]phenyl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-N,N-diphenylaniline;N-[4-[4-(4-diphenylboranylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]phenyl]-N-(2-phenylphenyl)-5a,9a-dihydrodibenzofuran-4-amine?

4-[4-[4-[dibenzofuran-4-yl-(2-phenylphenyl)boranyl]phenyl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-N,N-diphenylaniline;N-[4-[4-(4-diphenylboranylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]phenyl]-N-(2-phenylphenyl)-5a,9a-dihydrodibenzofuran-4-amine has a molecular weight of 1937.97 g/mol, XLogP of 34.68, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[dibenzofuran-4-yl-(2-phenylphenyl)boranyl]phenyl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]-N,N-diphenylaniline;N-[4-[4-(4-diphenylboranylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-yl]phenyl]-N-(2-phenylphenyl)-5a,9a-dihydrodibenzofuran-4-amine is sourced from PubChem (CID 159878640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).