N-dibenzofuran-4-yl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine

C60H46BN3O — CID 167344696

IUPACN-dibenzofuran-4-yl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
SMILESCC12CCCCC1(C)N1c3cccc4c3B(c3ccc(N(c5cccc(-c6cccc7ccccc67)c5)c5cccc6c5oc5ccccc56)cc3N4c3ccccc3)c3cccc2c31
InChIInChI=1S/C60H46BN3O/c1-59-35-10-11-36-60(59,2)64-52-30-16-29-51-56(52)61(50-28-15-27-48(59)57(50)64)49-34-33-43(38-54(49)63(51)41-20-4-3-5-21-41)62(53-31-14-26-47-46-24-8-9-32-55(46)65-58(47)53)42-22-12-19-40(37-42)45-25-13-18-39-17-6-7-23-44(39)45/h3-9,12-34,37-38H,10-11,35-36H2,1-2H3
InChIKeyBKBAAUNVONNIRS-UHFFFAOYSA-N
MW835.86 g/mol
LogP14.23
Rot. Bonds5

About N-dibenzofuran-4-yl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine

N-dibenzofuran-4-yl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine (PubChem CID 167344696) has the molecular formula C60H46BN3O and a molecular weight of 835.86 g/mol. Its IUPAC name is N-dibenzofuran-4-yl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine.

Molecular Properties

Compound NameN-dibenzofuran-4-yl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
PubChem CID167344696
Molecular FormulaC60H46BN3O
Molecular Weight835.86 g/mol
Exact Mass835.37
IUPAC NameN-dibenzofuran-4-yl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
SMILESCC12CCCCC1(C)N1c3cccc4c3B(c3ccc(N(c5cccc(-c6cccc7ccccc67)c5)c5cccc6c5oc5ccccc56)cc3N4c3ccccc3)c3cccc2c31
InChIInChI=1S/C60H46BN3O/c1-59-35-10-11-36-60(59,2)64-52-30-16-29-51-56(52)61(50-28-15-27-48(59)57(50)64)49-34-33-43(38-54(49)63(51)41-20-4-3-5-21-41)62(53-31-14-26-47-46-24-8-9-32-55(46)65-58(47)53)42-22-12-19-40(37-42)45-25-13-18-39-17-6-7-23-44(39)45/h3-9,12-34,37-38H,10-11,35-36H2,1-2H3
InChIKeyBKBAAUNVONNIRS-UHFFFAOYSA-N
XLogP14.23
TPSA22.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.86
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-dibenzofuran-4-yl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine with MolForge

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Related Compounds

N-dibenzofuran-4-yl-3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 167344713
24-tert-butyl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 167344732
3,8,24-trimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-N-(4-trimethylsilylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 167344639
24-tert-butyl-N-(2-dibenzofuran-1-ylphenyl)-3,8-dimethyl-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 158605736
N-(4-tert-butylphenyl)-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-11,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-18-amine
CID 167344709
21-dibenzofuran-2-yl-3,8,24-trimethyl-N-(3-naphthalen-2-ylphenyl)-N-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 167344700
N-(cyclohexen-1-yl)-3,8,24-trimethyl-N-(2-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 174083862
3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene
CID 162507672
3,8-dimethyl-N,N,21-triphenyl-24-(trimethyl-λ4-sulfanyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
CID 174062550
11-tert-butyl-18-N,18-N,24-N,24-N-tetrakis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene-18,24-diamine
CID 164841995
7-tert-butyl-11-(4-tert-butylphenyl)-14,18,23-trimethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24,26,28(30)-decaene;11,18-ditert-butyl-N,N,8,14-tetraphenyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine;5,11,18-tritert-butyl-8,14-bis(8-tert-butyldibenzofuran-4-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
CID 165075030
N-dibenzofuran-4-yl-N,8,14-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-amine
CID 164944480

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-4-yl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?
The IUPAC name of N-dibenzofuran-4-yl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine (CID 167344696) is N-dibenzofuran-4-yl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine.
What is the SMILES notation for N-dibenzofuran-4-yl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?
The canonical SMILES for N-dibenzofuran-4-yl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine is CC12CCCCC1(C)N1c3cccc4c3B(c3ccc(N(c5cccc(-c6cccc7ccccc67)c5)c5cccc6c5oc5ccccc56)cc3N4c3ccccc3)c3cccc2c31.
What is the InChIKey of N-dibenzofuran-4-yl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?
The InChIKey is BKBAAUNVONNIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46BN3O/c1-59-35-10-11-36-60(59,2)64-52-30-16-29-51-56(52)61(50-28-15-27-48(59)57(50)64)49-34-33-43(38-54(49)63(51)41-20-4-3-5-21-41)62(53-31-14-26-47-46-24-8-9-32-55(46)65-58(47)53)42-22-12-19-40(37-42)45-25-13-18-39-17-6-7-23-44(39)45/h3-9,12-34,37-38H,10-11,35-36H2,1-2H3.
What are the key properties of N-dibenzofuran-4-yl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?
N-dibenzofuran-4-yl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine has a molecular weight of 835.86 g/mol, XLogP of 14.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzofuran-4-yl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine is sourced from PubChem (CID 167344696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).