4-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-4-N,20-N-bis(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2(11),3,5,7,9,13,15,19-nonaene-4,20-diamine

C70H64N2O3 — CID 144659156

IUPAC4-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-4-N,20-N-bis(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2(11),3,5,7,9,13,15,19-nonaene-4,20-diamine
SMILESCC(C)c1ccc(N(c2cc3c(oc4c5ccccc5c(N(c5ccc(C(C)C)cc5)c5cccc6c5oc5c(C(C)(C)C)cccc56)cc34)c3c2CCC=C3)c2cccc3c2oc2c(C(C)(C)C)cccc23)cc1
InChIInChI=1S/C70H64N2O3/c1-41(2)43-31-35-45(36-32-43)71(59-29-17-25-53-51-23-15-27-57(69(5,6)7)65(51)74-67(53)59)61-39-55-56-40-62(48-20-12-14-22-50(48)64(56)73-63(55)49-21-13-11-19-47(49)61)72(46-37-33-44(34-38-46)42(3)4)60-30-18-26-54-52-24-16-28-58(70(8,9)10)66(52)75-68(54)60/h11,13-19,21-42H,12,20H2,1-10H3
InChIKeyHQSDQIUWHWWKEB-UHFFFAOYSA-N
MW981.29 g/mol
LogP21.28
Rot. Bonds8

About 4-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-4-N,20-N-bis(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2(11),3,5,7,9,13,15,19-nonaene-4,20-diamine

4-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-4-N,20-N-bis(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2(11),3,5,7,9,13,15,19-nonaene-4,20-diamine (PubChem CID 144659156) has the molecular formula C70H64N2O3 and a molecular weight of 981.29 g/mol. Its IUPAC name is 4-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-4-N,20-N-bis(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2(11),3,5,7,9,13,15,19-nonaene-4,20-diamine.

Molecular Properties

Compound Name4-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-4-N,20-N-bis(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2(11),3,5,7,9,13,15,19-nonaene-4,20-diamine
PubChem CID144659156
Molecular FormulaC70H64N2O3
Molecular Weight981.29 g/mol
Exact Mass980.49
IUPAC Name4-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-4-N,20-N-bis(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2(11),3,5,7,9,13,15,19-nonaene-4,20-diamine
SMILESCC(C)c1ccc(N(c2cc3c(oc4c5ccccc5c(N(c5ccc(C(C)C)cc5)c5cccc6c5oc5c(C(C)(C)C)cccc56)cc34)c3c2CCC=C3)c2cccc3c2oc2c(C(C)(C)C)cccc23)cc1
InChIInChI=1S/C70H64N2O3/c1-41(2)43-31-35-45(36-32-43)71(59-29-17-25-53-51-23-15-27-57(69(5,6)7)65(51)74-67(53)59)61-39-55-56-40-62(48-20-12-14-22-50(48)64(56)73-63(55)49-21-13-11-19-47(49)61)72(46-37-33-44(34-38-46)42(3)4)60-30-18-26-54-52-24-16-28-58(70(8,9)10)66(52)75-68(54)60/h11,13-19,21-42H,12,20H2,1-10H3
InChIKeyHQSDQIUWHWWKEB-UHFFFAOYSA-N
XLogP21.28
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.29
LogP ≤ 521.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-4-N,20-N-bis(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2(11),3,5,7,9,13,15,19-nonaene-4,20-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-N-dibenzofuran-4-yl-6-N-(6,7-dihydrodibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
CID 131993922
4-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-4-N,20-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-4-N,20-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
CID 159516615
10-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-10-N,18-N-bis(4-propan-2-ylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene-10,18-diamine
CID 153449320
9-N,15-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,15-N-bis(4-fluorophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 90263290
6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
CID 158439457
4-[(6-tert-butyldibenzofuran-4-yl)-[20-(N-[6-[5-[6-(N-[20-(N-(6-tert-butyldibenzofuran-4-yl)-4-fluoroanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-4-fluoroanilino)dibenzofuran-4-yl]-2,5-dimethylhexan-2-yl]dibenzofuran-4-yl]-4-cyanoanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]amino]benzonitrile
CID 167244477
2-N,9-N-bis(6-tert-butyldibenzofuran-4-yl)-2-N,9-N-bis(4-methylphenyl)tetracyclo[10.3.2.05,15.08,13]heptadeca-1,3,5(15),6,8,10,12,16-octaene-2,9-diamine;ethane
CID 144918740
7-tert-butyl-1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 122578935
12-methyl-N-(4-propan-2-ylphenyl)-N-[(12Z)-6-tricyclo[7.4.2.02,7]pentadeca-2(7),3,5,12-tetraen-14-ynyl]-1,2-dihydrochrysen-6-amine
CID 174298975
9-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,20-N-bis(2-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine
CID 90263039
8-N,23-N-bis(6-tert-butyldibenzofuran-2-yl)-8-N,23-N-bis(4-propan-2-ylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5(10),6,8,11,15,18(27),19,21(26),22,24-tridecaene-8,23-diamine
CID 155361523
1-N,6-N-bis(6-tert-butyl-8-methyldibenzofuran-4-yl)-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine;1-N,6-N-bis(6-tert-butyl-8-methyldibenzofuran-4-yl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 158424136

Frequently Asked Questions

What is the IUPAC name of 4-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-4-N,20-N-bis(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2(11),3,5,7,9,13,15,19-nonaene-4,20-diamine?
The IUPAC name of 4-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-4-N,20-N-bis(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2(11),3,5,7,9,13,15,19-nonaene-4,20-diamine (CID 144659156) is 4-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-4-N,20-N-bis(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2(11),3,5,7,9,13,15,19-nonaene-4,20-diamine.
What is the SMILES notation for 4-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-4-N,20-N-bis(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2(11),3,5,7,9,13,15,19-nonaene-4,20-diamine?
The canonical SMILES for 4-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-4-N,20-N-bis(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2(11),3,5,7,9,13,15,19-nonaene-4,20-diamine is CC(C)c1ccc(N(c2cc3c(oc4c5ccccc5c(N(c5ccc(C(C)C)cc5)c5cccc6c5oc5c(C(C)(C)C)cccc56)cc34)c3c2CCC=C3)c2cccc3c2oc2c(C(C)(C)C)cccc23)cc1.
What is the InChIKey of 4-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-4-N,20-N-bis(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2(11),3,5,7,9,13,15,19-nonaene-4,20-diamine?
The InChIKey is HQSDQIUWHWWKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H64N2O3/c1-41(2)43-31-35-45(36-32-43)71(59-29-17-25-53-51-23-15-27-57(69(5,6)7)65(51)74-67(53)59)61-39-55-56-40-62(48-20-12-14-22-50(48)64(56)73-63(55)49-21-13-11-19-47(49)61)72(46-37-33-44(34-38-46)42(3)4)60-30-18-26-54-52-24-16-28-58(70(8,9)10)66(52)75-68(54)60/h11,13-19,21-42H,12,20H2,1-10H3.
What are the key properties of 4-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-4-N,20-N-bis(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2(11),3,5,7,9,13,15,19-nonaene-4,20-diamine?
4-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-4-N,20-N-bis(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2(11),3,5,7,9,13,15,19-nonaene-4,20-diamine has a molecular weight of 981.29 g/mol, XLogP of 21.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-4-N,20-N-bis(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2(11),3,5,7,9,13,15,19-nonaene-4,20-diamine is sourced from PubChem (CID 144659156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).