3,6-bis(10,10,14,21,21-pentamethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)furo[3,2-b]furan-2,5-dione

C56H48N2O4 — CID 118655459

IUPAC3,6-bis(10,10,14,21,21-pentamethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)furo[3,2-b]furan-2,5-dione
SMILESCN1c2ccccc2C(C)(C)c2cc3c(cc21)C(C)(C)c1cc(C2=C4OC(=O)C(c5ccc6c(c5)C(C)(C)c5cc7c(cc5-6)C(C)(C)c5ccccc5N7C)=C4OC2=O)ccc1-3
InChIInChI=1S/C56H48N2O4/c1-53(2)35-15-11-13-17-43(35)57(9)45-27-39-33(25-41(45)53)31-21-19-29(23-37(31)55(39,5)6)47-49-50(62-51(47)59)48(52(60)61-49)30-20-22-32-34-26-42-46(28-40(34)56(7,8)38(32)24-30)58(10)44-18-14-12-16-36(44)54(42,3)4/h11-28H,1-10H3
InChIKeyKOAJXRIATJPMFI-UHFFFAOYSA-N
MW813.01 g/mol
LogP12.35
Rot. Bonds2

About 3,6-bis(10,10,14,21,21-pentamethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)furo[3,2-b]furan-2,5-dione

3,6-bis(10,10,14,21,21-pentamethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)furo[3,2-b]furan-2,5-dione (PubChem CID 118655459) has the molecular formula C56H48N2O4 and a molecular weight of 813.01 g/mol. Its IUPAC name is 3,6-bis(10,10,14,21,21-pentamethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)furo[3,2-b]furan-2,5-dione.

Molecular Properties

Compound Name3,6-bis(10,10,14,21,21-pentamethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)furo[3,2-b]furan-2,5-dione
PubChem CID118655459
Molecular FormulaC56H48N2O4
Molecular Weight813.01 g/mol
Exact Mass812.36
IUPAC Name3,6-bis(10,10,14,21,21-pentamethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)furo[3,2-b]furan-2,5-dione
SMILESCN1c2ccccc2C(C)(C)c2cc3c(cc21)C(C)(C)c1cc(C2=C4OC(=O)C(c5ccc6c(c5)C(C)(C)c5cc7c(cc5-6)C(C)(C)c5ccccc5N7C)=C4OC2=O)ccc1-3
InChIInChI=1S/C56H48N2O4/c1-53(2)35-15-11-13-17-43(35)57(9)45-27-39-33(25-41(45)53)31-21-19-29(23-37(31)55(39,5)6)47-49-50(62-51(47)59)48(52(60)61-49)30-20-22-32-34-26-42-46(28-40(34)56(7,8)38(32)24-30)58(10)44-18-14-12-16-36(44)54(42,3)4/h11-28H,1-10H3
InChIKeyKOAJXRIATJPMFI-UHFFFAOYSA-N
XLogP12.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.01
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,6-bis(10,10,14,21,21-pentamethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)furo[3,2-b]furan-2,5-dione with MolForge

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Related Compounds

3-[9,9-dimethyl-10-(4-methylphenyl)acridin-2-yl]-6-[10-(4-methoxyphenyl)-9,9-dimethylacridin-2-yl]furo[3,2-b]furan-2,5-dione
CID 118655432
9,9,10-trimethylacridine
CID 610451
10,10,14,14,15,15,22-heptamethyl-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1(13),2,4,6,8,11,16,18,20-nonaene
CID 58184992
18-(9,9-dimethyl-10-phenylacridin-2-yl)-10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 118227857
14-(9,9-dimethyl-7-phenylfluoren-2-yl)-10,10,21,21-tetramethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 130439455
10-[2-[7-[2-(9,9-dimethylacridin-10-yl)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylacridine
CID 130438692
6,6,12,12-tetramethyl-2-(4-methylphenyl)indeno[1,2-b]fluorene
CID 144585061
3,6-bis(10-phenylphenothiazin-3-yl)furo[3,2-b]furan-2,5-dione;3,6-bis(10-phenylphenoxazin-3-yl)furo[3,2-b]furan-2,5-dione;3,6-bis(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)furo[3,2-b]furan-2,5-dione;3,6-bis(7,12,12-trimethylbenzo[a]acridin-10-yl)furo[3,2-b]furan-2,5-dione
CID 162003173
9,9,10-trimethyl-3-[4-[(E)-2-[7'-[(E)-2-[4-(9,9,10-trimethylacridin-3-yl)phenyl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]phenyl]acridine
CID 59236577
ethane;6,6,12,12-tetramethyl-2-(4-methylphenyl)indeno[1,2-b]fluorene
CID 144585060
3,9,9-trimethyl-2,7-bis(3,9,9-trimethylfluoren-2-yl)fluorene
CID 59782429
10-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylacridine
CID 155244755

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(10,10,14,21,21-pentamethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)furo[3,2-b]furan-2,5-dione?
The IUPAC name of 3,6-bis(10,10,14,21,21-pentamethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)furo[3,2-b]furan-2,5-dione (CID 118655459) is 3,6-bis(10,10,14,21,21-pentamethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)furo[3,2-b]furan-2,5-dione.
What is the SMILES notation for 3,6-bis(10,10,14,21,21-pentamethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)furo[3,2-b]furan-2,5-dione?
The canonical SMILES for 3,6-bis(10,10,14,21,21-pentamethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)furo[3,2-b]furan-2,5-dione is CN1c2ccccc2C(C)(C)c2cc3c(cc21)C(C)(C)c1cc(C2=C4OC(=O)C(c5ccc6c(c5)C(C)(C)c5cc7c(cc5-6)C(C)(C)c5ccccc5N7C)=C4OC2=O)ccc1-3.
What is the InChIKey of 3,6-bis(10,10,14,21,21-pentamethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)furo[3,2-b]furan-2,5-dione?
The InChIKey is KOAJXRIATJPMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48N2O4/c1-53(2)35-15-11-13-17-43(35)57(9)45-27-39-33(25-41(45)53)31-21-19-29(23-37(31)55(39,5)6)47-49-50(62-51(47)59)48(52(60)61-49)30-20-22-32-34-26-42-46(28-40(34)56(7,8)38(32)24-30)58(10)44-18-14-12-16-36(44)54(42,3)4/h11-28H,1-10H3.
What are the key properties of 3,6-bis(10,10,14,21,21-pentamethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)furo[3,2-b]furan-2,5-dione?
3,6-bis(10,10,14,21,21-pentamethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)furo[3,2-b]furan-2,5-dione has a molecular weight of 813.01 g/mol, XLogP of 12.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(10,10,14,21,21-pentamethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)furo[3,2-b]furan-2,5-dione is sourced from PubChem (CID 118655459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).