4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzofuran-4-yl-N-(2,4,6-trimethylphenyl)-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-amine

C63H52BNO2 — CID 140722069

IUPAC4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzofuran-4-yl-N-(2,4,6-trimethylphenyl)-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-amine
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc3c4cccc5c4c(cc3c3ccccc23)-c2ccc(N(c3c(C)cc(C)cc3C)c3cccc4c3oc3ccccc34)cc2O5)c(C)c1
InChIInChI=1S/C63H52BNO2/c1-35-26-38(4)60(39(5)27-35)64(61-40(6)28-36(2)29-41(61)7)54-34-52-49-19-15-23-57-59(49)53(33-51(52)45-16-10-11-17-46(45)54)48-25-24-44(32-58(48)66-57)65(62-42(8)30-37(3)31-43(62)9)55-21-14-20-50-47-18-12-13-22-56(47)67-63(50)55/h10-34H,1-9H3
InChIKeyNHLDEKMHNJKZJV-UHFFFAOYSA-N
MW865.93 g/mol
LogP15.58
Rot. Bonds6

About 4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzofuran-4-yl-N-(2,4,6-trimethylphenyl)-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-amine

4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzofuran-4-yl-N-(2,4,6-trimethylphenyl)-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-amine (PubChem CID 140722069) has the molecular formula C63H52BNO2 and a molecular weight of 865.93 g/mol. Its IUPAC name is 4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzofuran-4-yl-N-(2,4,6-trimethylphenyl)-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-amine.

Molecular Properties

Compound Name4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzofuran-4-yl-N-(2,4,6-trimethylphenyl)-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-amine
PubChem CID140722069
Molecular FormulaC63H52BNO2
Molecular Weight865.93 g/mol
Exact Mass865.41
IUPAC Name4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzofuran-4-yl-N-(2,4,6-trimethylphenyl)-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-amine
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc3c4cccc5c4c(cc3c3ccccc23)-c2ccc(N(c3c(C)cc(C)cc3C)c3cccc4c3oc3ccccc34)cc2O5)c(C)c1
InChIInChI=1S/C63H52BNO2/c1-35-26-38(4)60(39(5)27-35)64(61-40(6)28-36(2)29-41(61)7)54-34-52-49-19-15-23-57-59(49)53(33-51(52)45-16-10-11-17-46(45)54)48-25-24-44(32-58(48)66-57)65(62-42(8)30-37(3)31-43(62)9)55-21-14-20-50-47-18-12-13-22-56(47)67-63(50)55/h10-34H,1-9H3
InChIKeyNHLDEKMHNJKZJV-UHFFFAOYSA-N
XLogP15.58
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.93
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzofuran-4-yl-N-(2,4,6-trimethylphenyl)-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-amine with MolForge

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Related Compounds

4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzofuran-4-yl-N-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-amine
CID 140722135
4-[dibenzofuran-4-yl-(2,6-dimethylphenyl)boranyl]-N-phenanthren-9-yl-N-(2,4,6-trimethylphenyl)-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-amine
CID 140722185
N-dibenzofuran-4-yl-4-[dibenzofuran-4-yl-(2,4,6-trimethylphenyl)boranyl]-N-(2-phenylphenyl)-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-amine;4-[dibenzofuran-4-yl-(2,6-dimethylphenyl)boranyl]-N-phenanthren-9-yl-N-(2,4,6-trimethylphenyl)-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-amine;4-[dibenzofuran-4-yl-(2-methylphenyl)boranyl]-N-dibenzothiophen-4-yl-N-(2-phenylphenyl)-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-amine
CID 161433649
4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzothiophen-4-yl-N-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-amine
CID 140722106
14-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzofuran-4-yl-N-(2-fluoro-4,6-diphenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine;14-bis(2,4,6-trimethylphenyl)boranyl-N-(2-fluoro-4,6-diphenylphenyl)-N-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine;14-bis(2,4,6-trimethylphenyl)boranyl-N-(2-fluoro-4,6-diphenylphenyl)-N-(2-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-amine
CID 162181814
4-bis(2,4,6-trimethylphenyl)boranyl-N-(9,9-dimethylfluoren-1-yl)-N-naphthalen-2-yl-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-amine
CID 140722138
N-dibenzofuran-2-yl-4-[dibenzofuran-2-yl-(4-methylphenyl)boranyl]-N-(2-phenylphenyl)-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-amine
CID 140722198
5-N-dibenzofuran-4-yl-5-N,14-N,14-N-triphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5,14-diamine
CID 122473491
N-dibenzofuran-4-yl-4-[4-(N-dibenzofuran-4-ylanilino)phenyl]-8,23-dimethyl-N-phenyl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaen-17-amine;N-dibenzofuran-4-yl-8,23-dimethyl-N-phenyl-4-[4-(N-phenylanilino)phenyl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaen-17-amine
CID 157184065
N-dibenzofuran-4-yl-17-[4-(N-dibenzofuran-4-ylanilino)phenyl]-N-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-4-amine
CID 118149018
17-N-dibenzofuran-4-yl-4-N-(2-fluoro-4,6-diphenylphenyl)-4-N,17-N-bis(2-phenylphenyl)-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-dodecaene-4,17-diamine
CID 118148954
17-N-dibenzofuran-4-yl-8,23-dimethyl-4-N,4-N-diphenyl-17-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
CID 121476773

Frequently Asked Questions

What is the IUPAC name of 4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzofuran-4-yl-N-(2,4,6-trimethylphenyl)-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-amine?
The IUPAC name of 4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzofuran-4-yl-N-(2,4,6-trimethylphenyl)-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-amine (CID 140722069) is 4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzofuran-4-yl-N-(2,4,6-trimethylphenyl)-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-amine.
What is the SMILES notation for 4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzofuran-4-yl-N-(2,4,6-trimethylphenyl)-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-amine?
The canonical SMILES for 4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzofuran-4-yl-N-(2,4,6-trimethylphenyl)-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-amine is Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc3c4cccc5c4c(cc3c3ccccc23)-c2ccc(N(c3c(C)cc(C)cc3C)c3cccc4c3oc3ccccc34)cc2O5)c(C)c1.
What is the InChIKey of 4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzofuran-4-yl-N-(2,4,6-trimethylphenyl)-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-amine?
The InChIKey is NHLDEKMHNJKZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H52BNO2/c1-35-26-38(4)60(39(5)27-35)64(61-40(6)28-36(2)29-41(61)7)54-34-52-49-19-15-23-57-59(49)53(33-51(52)45-16-10-11-17-46(45)54)48-25-24-44(32-58(48)66-57)65(62-42(8)30-37(3)31-43(62)9)55-21-14-20-50-47-18-12-13-22-56(47)67-63(50)55/h10-34H,1-9H3.
What are the key properties of 4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzofuran-4-yl-N-(2,4,6-trimethylphenyl)-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-amine?
4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzofuran-4-yl-N-(2,4,6-trimethylphenyl)-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-amine has a molecular weight of 865.93 g/mol, XLogP of 15.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bis(2,4,6-trimethylphenyl)boranyl-N-dibenzofuran-4-yl-N-(2,4,6-trimethylphenyl)-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-amine is sourced from PubChem (CID 140722069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).