N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,7,24,24-tetramethyl-18-oxa-3-thia-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-27-amine

C54H44BNO2S — CID 168794574

IUPACN-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,7,24,24-tetramethyl-18-oxa-3-thia-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-27-amine
SMILESCC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2cccc4c2B3c2sc3cc5c(cc3c2O4)-c2ccccc2C5(C)C)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C54H44BNO2S/c1-52(2,3)31-22-24-32(25-23-31)56(44-19-12-16-36-35-15-9-11-20-45(35)57-49(36)44)33-26-27-43-42(28-33)54(6,7)40-18-13-21-46-48(40)55(43)51-50(58-46)38-29-37-34-14-8-10-17-39(34)53(4,5)41(37)30-47(38)59-51/h8-30H,1-7H3
InChIKeyZMHZMIAJDBHIBH-UHFFFAOYSA-N
MW781.83 g/mol
LogP13.14
Rot. Bonds3

About N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,7,24,24-tetramethyl-18-oxa-3-thia-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-27-amine

N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,7,24,24-tetramethyl-18-oxa-3-thia-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-27-amine (PubChem CID 168794574) has the molecular formula C54H44BNO2S and a molecular weight of 781.83 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,7,24,24-tetramethyl-18-oxa-3-thia-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-27-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,7,24,24-tetramethyl-18-oxa-3-thia-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-27-amine
PubChem CID168794574
Molecular FormulaC54H44BNO2S
Molecular Weight781.83 g/mol
Exact Mass781.32
IUPAC NameN-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,7,24,24-tetramethyl-18-oxa-3-thia-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-27-amine
SMILESCC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2cccc4c2B3c2sc3cc5c(cc3c2O4)-c2ccccc2C5(C)C)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C54H44BNO2S/c1-52(2,3)31-22-24-32(25-23-31)56(44-19-12-16-36-35-15-9-11-20-45(35)57-49(36)44)33-26-27-43-42(28-33)54(6,7)40-18-13-21-46-48(40)55(43)51-50(58-46)38-29-37-34-14-8-10-17-39(34)53(4,5)41(37)30-47(38)59-51/h8-30H,1-7H3
InChIKeyZMHZMIAJDBHIBH-UHFFFAOYSA-N
XLogP13.14
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.83
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,7,24,24-tetramethyl-18-oxa-3-thia-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-27-amine with MolForge

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Related Compounds

7,9-ditert-butyl-N-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-2-amine
CID 176751204
7-N,17-N-bis(4-tert-butylphenyl)-7-N,17-N-di(dibenzofuran-4-yl)-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 90140184
5-N,16-N-bis(4-tert-butylphenyl)-5-N,16-N-di(dibenzofuran-4-yl)-8,8-dimethylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633429
6,8-ditert-butyl-N-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-amine
CID 176751216
N-(9,9-dimethylfluoren-2-yl)-N-tetraphenylen-2-yldibenzofuran-4-amine
CID 139298060
9-tert-butyl-N-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-amine
CID 174312490
N-(4-tert-butylphenyl)-N-(3'-dibenzofuran-4-yl-9,9'-spirobi[fluorene]-2'-yl)dibenzofuran-4-amine
CID 163536549
28-tert-butyl-18-(4-tert-butylphenyl)-24-dibenzofuran-4-yl-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaene
CID 168794565
5-(25-tert-butyl-10,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.04,9.020,31.022,30.023,28]hentriaconta-2(14),3(11),4,6,8,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-yl)-11,11-dimethylindeno[1,2-b]carbazole
CID 176626895
3-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[7,6-b][1]benzofuran-8-amine
CID 176821740
N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]naphthalen-1-yl]-N-phenyldibenzofuran-4-amine
CID 71126683
N-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-2-yl)-15-phenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaen-8-amine
CID 171050554

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,7,24,24-tetramethyl-18-oxa-3-thia-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-27-amine?
The IUPAC name of N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,7,24,24-tetramethyl-18-oxa-3-thia-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-27-amine (CID 168794574) is N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,7,24,24-tetramethyl-18-oxa-3-thia-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-27-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,7,24,24-tetramethyl-18-oxa-3-thia-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-27-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,7,24,24-tetramethyl-18-oxa-3-thia-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-27-amine is CC(C)(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2cccc4c2B3c2sc3cc5c(cc3c2O4)-c2ccccc2C5(C)C)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,7,24,24-tetramethyl-18-oxa-3-thia-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-27-amine?
The InChIKey is ZMHZMIAJDBHIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44BNO2S/c1-52(2,3)31-22-24-32(25-23-31)56(44-19-12-16-36-35-15-9-11-20-45(35)57-49(36)44)33-26-27-43-42(28-33)54(6,7)40-18-13-21-46-48(40)55(43)51-50(58-46)38-29-37-34-14-8-10-17-39(34)53(4,5)41(37)30-47(38)59-51/h8-30H,1-7H3.
What are the key properties of N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,7,24,24-tetramethyl-18-oxa-3-thia-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-27-amine?
N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,7,24,24-tetramethyl-18-oxa-3-thia-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-27-amine has a molecular weight of 781.83 g/mol, XLogP of 13.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,7,24,24-tetramethyl-18-oxa-3-thia-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-27-amine is sourced from PubChem (CID 168794574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).