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

C64H48F2N2O3 — CID 90263290

IUPAC9-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
SMILESCC(C)(C)c1cccc2c1oc1c(N(c3ccc(F)cc3)c3cc4oc5cc(N(c6ccc(F)cc6)c6cccc7c6oc6c(C(C)(C)C)cccc67)c6ccccc6c5c4c4ccccc34)cccc12
InChIInChI=1S/C64H48F2N2O3/c1-63(2,3)49-23-11-19-45-47-21-13-25-51(61(47)70-59(45)49)67(39-31-27-37(65)28-32-39)53-35-55-57(43-17-9-7-15-41(43)53)58-44-18-10-8-16-42(44)54(36-56(58)69-55)68(40-33-29-38(66)30-34-40)52-26-14-22-48-46-20-12-24-50(64(4,5)6)60(46)71-62(48)52/h7-36H,1-6H3
InChIKeyRDCMEAMGZGZICW-UHFFFAOYSA-N
MW931.10 g/mol
LogP19.50
Rot. Bonds6

About 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

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 (PubChem CID 90263290) has the molecular formula C64H48F2N2O3 and a molecular weight of 931.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID90263290
Molecular FormulaC64H48F2N2O3
Molecular Weight931.10 g/mol
Exact Mass930.36
IUPAC Name9-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
SMILESCC(C)(C)c1cccc2c1oc1c(N(c3ccc(F)cc3)c3cc4oc5cc(N(c6ccc(F)cc6)c6cccc7c6oc6c(C(C)(C)C)cccc67)c6ccccc6c5c4c4ccccc34)cccc12
InChIInChI=1S/C64H48F2N2O3/c1-63(2,3)49-23-11-19-45-47-21-13-25-51(61(47)70-59(45)49)67(39-31-27-37(65)28-32-39)53-35-55-57(43-17-9-7-15-41(43)53)58-44-18-10-8-16-42(44)54(36-56(58)69-55)68(40-33-29-38(66)30-34-40)52-26-14-22-48-46-20-12-24-50(64(4,5)6)60(46)71-62(48)52/h7-36H,1-6H3
InChIKeyRDCMEAMGZGZICW-UHFFFAOYSA-N
XLogP19.50
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.10
LogP ≤ 519.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

9-N,15-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,15-N-bis(2-methylphenyl)-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 90263285
N-(6-tert-butyldibenzofuran-4-yl)-N-(4-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-decaen-9-amine
CID 90263087
5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine
CID 90262797
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
9-N,15-N-bis(6-cyclohexyldibenzofuran-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 90263304
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
5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine;5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine;5-N,10-N-bis(6-methyldibenzofuran-4-yl)-5-N,10-N-diphenylnaphtho[2,1-b][1]benzofuran-5,10-diamine
CID 161217386
9-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,20-N-bis(3-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;4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis(3-methylphenyl)-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,4-N,20-N,20-N-tetrakis(4-methylphenyl)-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,4-N,20-N,20-N-tetraphenyl-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;9-N,9-N,20-N,20-N-tetraphenyl-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 165041886
9-N,15-N-bis(6-methyldibenzofuran-4-yl)-9-N,15-N-bis(4-phenylphenyl)-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 90263298
7-tert-butyl-1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 122578935
5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-bis(2-methylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine;5-N,10-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,10-N-diphenylnaphtho[2,1-b][1]benzofuran-5,10-diamine;5-N,10-N-bis(6-phenyldibenzofuran-4-yl)-5-N,10-N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-5,10-diamine
CID 159471492
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;9-N,20-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,20-N-diphenyl-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;9-N,20-N-bis(6-phenyldibenzofuran-4-yl)-9-N,20-N-bis(4-phenylphenyl)-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 162223623

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cccc2c1oc1c(N(c3ccc(F)cc3)c3cc4oc5cc(N(c6ccc(F)cc6)c6cccc7c6oc6c(C(C)(C)C)cccc67)c6ccccc6c5c4c4ccccc34)cccc12.
What is the InChIKey of 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?
The InChIKey is RDCMEAMGZGZICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48F2N2O3/c1-63(2,3)49-23-11-19-45-47-21-13-25-51(61(47)70-59(45)49)67(39-31-27-37(65)28-32-39)53-35-55-57(43-17-9-7-15-41(43)53)58-44-18-10-8-16-42(44)54(36-56(58)69-55)68(40-33-29-38(66)30-34-40)52-26-14-22-48-46-20-12-24-50(64(4,5)6)60(46)71-62(48)52/h7-36H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 931.10 g/mol, XLogP of 19.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90263290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).