4-[2,4-bis(2-methylpropyl)dibenzofuran-3-yl]-8,8,9,9-tetramethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene

C43H46N4O — CID 148772368

IUPAC4-[2,4-bis(2-methylpropyl)dibenzofuran-3-yl]-8,8,9,9-tetramethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
SMILESCC(C)Cc1cc2c(oc3ccccc32)c(CC(C)C)c1-c1ccc2c(c1)N1c3nccnc3N(c3ccccc3)C1C(C)(C)C2(C)C
InChIInChI=1S/C43H46N4O/c1-26(2)22-29-24-32-31-16-12-13-17-36(31)48-38(32)33(23-27(3)4)37(29)28-18-19-34-35(25-28)47-40-39(44-20-21-45-40)46(30-14-10-9-11-15-30)41(47)43(7,8)42(34,5)6/h9-21,24-27,41H,22-23H2,1-8H3
InChIKeyOIQQODLJJKTROY-UHFFFAOYSA-N
MW634.87 g/mol
LogP11.37
Rot. Bonds6

About 4-[2,4-bis(2-methylpropyl)dibenzofuran-3-yl]-8,8,9,9-tetramethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene

4-[2,4-bis(2-methylpropyl)dibenzofuran-3-yl]-8,8,9,9-tetramethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (PubChem CID 148772368) has the molecular formula C43H46N4O and a molecular weight of 634.87 g/mol. Its IUPAC name is 4-[2,4-bis(2-methylpropyl)dibenzofuran-3-yl]-8,8,9,9-tetramethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene.

Molecular Properties

Compound Name4-[2,4-bis(2-methylpropyl)dibenzofuran-3-yl]-8,8,9,9-tetramethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
PubChem CID148772368
Molecular FormulaC43H46N4O
Molecular Weight634.87 g/mol
Exact Mass634.37
IUPAC Name4-[2,4-bis(2-methylpropyl)dibenzofuran-3-yl]-8,8,9,9-tetramethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
SMILESCC(C)Cc1cc2c(oc3ccccc32)c(CC(C)C)c1-c1ccc2c(c1)N1c3nccnc3N(c3ccccc3)C1C(C)(C)C2(C)C
InChIInChI=1S/C43H46N4O/c1-26(2)22-29-24-32-31-16-12-13-17-36(31)48-38(32)33(23-27(3)4)37(29)28-18-19-34-35(25-28)47-40-39(44-20-21-45-40)46(30-14-10-9-11-15-30)41(47)43(7,8)42(34,5)6/h9-21,24-27,41H,22-23H2,1-8H3
InChIKeyOIQQODLJJKTROY-UHFFFAOYSA-N
XLogP11.37
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.87
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2,4-bis(2-methylpropyl)dibenzofuran-3-yl]-8,8,9,9-tetramethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene with MolForge

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Related Compounds

8-[7-butyl-2,4-bis(2-methylpropyl)dibenzofuran-3-yl]-2,4-diethyl-18-phenyl-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5(10),6,8,12,14,16-hexaene
CID 123791538
ethene;10,10,14-trimethyl-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene
CID 144782442
10,10-dimethyl-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene
CID 144782319
8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 138605300
methane;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-phenyl-2H-imidazo[4,5-b]pyridine;2-methyl-3-(3-methyldibenzofuran-4-yl)-1-phenyl-2H-imidazo[4,5-b]pyridine;bis(2-methyl-1-(3-methyldibenzofuran-4-yl)-3-propan-2-yl-2H-imidazo[4,5-b]pyrazine);2-methyl-3-(3-methyldibenzofuran-4-yl)-1-propan-2-yl-2H-imidazo[4,5-b]pyridine
CID 162269247
1-[1,3-bis(2-methylpropyl)dibenzofuran-2-yl]-2-phenylimidazole
CID 58400883
5-[4-[4-(4b-methyl-9-phenyl-8aH-carbazol-2-yl)-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]benzo[b]carbazole
CID 167043609
4-bromo-2-(2-methylpropyl)dibenzofuran
CID 166913108
3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)-6,9-diphenylcarbazole
CID 118099085
[22-(2,5-diphenylphenyl)-2'-(2-methylpropyl)-9'-phenylspiro[3-oxa-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
CID 167355959
3-(2-methylpropyl)-2-phenyl-1-benzofuran
CID 11572364
5-dibenzofuran-4-yl-6,6-dimethyl-2-(9-phenylcarbazol-3-yl)indeno[2,1-b]indole
CID 90191421

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(2-methylpropyl)dibenzofuran-3-yl]-8,8,9,9-tetramethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The IUPAC name of 4-[2,4-bis(2-methylpropyl)dibenzofuran-3-yl]-8,8,9,9-tetramethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (CID 148772368) is 4-[2,4-bis(2-methylpropyl)dibenzofuran-3-yl]-8,8,9,9-tetramethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene.
What is the SMILES notation for 4-[2,4-bis(2-methylpropyl)dibenzofuran-3-yl]-8,8,9,9-tetramethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The canonical SMILES for 4-[2,4-bis(2-methylpropyl)dibenzofuran-3-yl]-8,8,9,9-tetramethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene is CC(C)Cc1cc2c(oc3ccccc32)c(CC(C)C)c1-c1ccc2c(c1)N1c3nccnc3N(c3ccccc3)C1C(C)(C)C2(C)C.
What is the InChIKey of 4-[2,4-bis(2-methylpropyl)dibenzofuran-3-yl]-8,8,9,9-tetramethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The InChIKey is OIQQODLJJKTROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N4O/c1-26(2)22-29-24-32-31-16-12-13-17-36(31)48-38(32)33(23-27(3)4)37(29)28-18-19-34-35(25-28)47-40-39(44-20-21-45-40)46(30-14-10-9-11-15-30)41(47)43(7,8)42(34,5)6/h9-21,24-27,41H,22-23H2,1-8H3.
What are the key properties of 4-[2,4-bis(2-methylpropyl)dibenzofuran-3-yl]-8,8,9,9-tetramethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
4-[2,4-bis(2-methylpropyl)dibenzofuran-3-yl]-8,8,9,9-tetramethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene has a molecular weight of 634.87 g/mol, XLogP of 11.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis(2-methylpropyl)dibenzofuran-3-yl]-8,8,9,9-tetramethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene is sourced from PubChem (CID 148772368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).