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

C48H54N4O — CID 123791538

IUPAC8-[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
SMILESCCCCc1ccc2c(c1)oc1c(CC(C)C)c(-c3ccc4c(c3)N3c5nccnc5N(c5ccccc5)C3C3(CC)CC43CC)c(CC(C)C)cc12
InChIInChI=1S/C48H54N4O/c1-8-11-15-32-18-20-36-37-27-34(24-30(4)5)42(38(25-31(6)7)43(37)53-41(36)26-32)33-19-21-39-40(28-33)52-45-44(49-22-23-50-45)51(35-16-13-12-14-17-35)46(52)48(10-3)29-47(39,48)9-2/h12-14,16-23,26-28,30-31,46H,8-11,15,24-25,29H2,1-7H3
InChIKeyYOHKLUBVUWIIGY-UHFFFAOYSA-N
MW702.99 g/mol
LogP12.86
Rot. Bonds11

About 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

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 (PubChem CID 123791538) has the molecular formula C48H54N4O and a molecular weight of 702.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID123791538
Molecular FormulaC48H54N4O
Molecular Weight702.99 g/mol
Exact Mass702.43
IUPAC Name8-[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
SMILESCCCCc1ccc2c(c1)oc1c(CC(C)C)c(-c3ccc4c(c3)N3c5nccnc5N(c5ccccc5)C3C3(CC)CC43CC)c(CC(C)C)cc12
InChIInChI=1S/C48H54N4O/c1-8-11-15-32-18-20-36-37-27-34(24-30(4)5)42(38(25-31(6)7)43(37)53-41(36)26-32)33-19-21-39-40(28-33)52-45-44(49-22-23-50-45)51(35-16-13-12-14-17-35)46(52)48(10-3)29-47(39,48)9-2/h12-14,16-23,26-28,30-31,46H,8-11,15,24-25,29H2,1-7H3
InChIKeyYOHKLUBVUWIIGY-UHFFFAOYSA-N
XLogP12.86
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.99
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
10-butyl-5-[4-[4-(4-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 166953720
1-[7-butyl-1,3-bis(2-methylpropyl)dibenzofuran-4-yl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123956917
2-(7-butyldibenzofuran-3-yl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 167001548
3-(7-butyldibenzofuran-2-yl)-9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 167001586
3-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran
CID 166930342
9-[4-[4-(3-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-dibenzofuran-4-ylcarbazole
CID 167001652
2-(7-benzyldibenzofuran-4-yl)-5-methyl-4-(2-methylpropyl)pyridine
CID 162707916
5-butyl-2-(2-methylpropyl)phenol
CID 69337414
14-bromo-13-ethyl-8-(4-ethylphenyl)-10,10-dimethyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene;ethene
CID 144782448
15-(4-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37-octamethyl-45-(4-phenylphenyl)-25-oxa-3,41-dithia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.018,26.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16(46),17,19,21,23,26,28(44),29,31,33(38),39,42-hexadecaene
CID 174142525
15-butyl-18-(4-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene
CID 174134415

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1ccc2c(c1)oc1c(CC(C)C)c(-c3ccc4c(c3)N3c5nccnc5N(c5ccccc5)C3C3(CC)CC43CC)c(CC(C)C)cc12.
What is the InChIKey of 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?
The InChIKey is YOHKLUBVUWIIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N4O/c1-8-11-15-32-18-20-36-37-27-34(24-30(4)5)42(38(25-31(6)7)43(37)53-41(36)26-32)33-19-21-39-40(28-33)52-45-44(49-22-23-50-45)51(35-16-13-12-14-17-35)46(52)48(10-3)29-47(39,48)9-2/h12-14,16-23,26-28,30-31,46H,8-11,15,24-25,29H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 702.99 g/mol, XLogP of 12.86, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123791538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).