26-(4,6-ditert-butyl-8-phenyldibenzofuran-2-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene

C50H40N2O — CID 177242374

IUPAC26-(4,6-ditert-butyl-8-phenyldibenzofuran-2-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
SMILESCC(C)(C)c1cc(-c2ccccc2)cc2c1oc1c(C(C)(C)C)cc(-n3c4cccc5c6cccc7c8ccccc8n(c8cccc3c8c54)c67)cc12
InChIInChI=1S/C50H40N2O/c1-49(2,3)38-26-30(29-15-8-7-9-16-29)25-36-37-27-31(28-39(50(4,5)6)48(37)53-47(36)38)51-41-22-13-18-33-35-20-12-19-34-32-17-10-11-21-40(32)52(46(34)35)43-24-14-23-42(51)45(43)44(33)41/h7-28H,1-6H3
InChIKeyIPSLIKCOCQZWJY-UHFFFAOYSA-N
MW684.88 g/mol
LogP14.10
Rot. Bonds2

About 26-(4,6-ditert-butyl-8-phenyldibenzofuran-2-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene

26-(4,6-ditert-butyl-8-phenyldibenzofuran-2-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene (PubChem CID 177242374) has the molecular formula C50H40N2O and a molecular weight of 684.88 g/mol. Its IUPAC name is 26-(4,6-ditert-butyl-8-phenyldibenzofuran-2-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene.

Molecular Properties

Compound Name26-(4,6-ditert-butyl-8-phenyldibenzofuran-2-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
PubChem CID177242374
Molecular FormulaC50H40N2O
Molecular Weight684.88 g/mol
Exact Mass684.31
IUPAC Name26-(4,6-ditert-butyl-8-phenyldibenzofuran-2-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
SMILESCC(C)(C)c1cc(-c2ccccc2)cc2c1oc1c(C(C)(C)C)cc(-n3c4cccc5c6cccc7c8ccccc8n(c8cccc3c8c54)c67)cc12
InChIInChI=1S/C50H40N2O/c1-49(2,3)38-26-30(29-15-8-7-9-16-29)25-36-37-27-31(28-39(50(4,5)6)48(37)53-47(36)38)51-41-22-13-18-33-35-20-12-19-34-32-17-10-11-21-40(32)52(46(34)35)43-24-14-23-42(51)45(43)44(33)41/h7-28H,1-6H3
InChIKeyIPSLIKCOCQZWJY-UHFFFAOYSA-N
XLogP14.10
TPSA22.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.88
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 26-(4,6-ditert-butyl-8-phenyldibenzofuran-2-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene with MolForge

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Related Compounds

26-[9-(3-phenylphenyl)carbazol-3-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 167209952
26-[9-(3-carbazol-9-ylphenyl)carbazol-3-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene;26-phenyl-18-(26-phenyl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaen-18-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaene;26-(4-phenylphenyl)-18-[26-(4-phenylphenyl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaen-18-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaene
CID 167685446
3,6-di(carbazol-9-yl)-9-(4,6-ditert-butyl-1,8-diphenyldibenzofuran-2-yl)carbazole
CID 177242402
26-phenyl-18-(26-phenyl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaen-18-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaene
CID 167209820
26-methyl-4-phenyl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 157440559
N-[4-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-N,4-diphenylaniline
CID 171416695
8-(3,5-diphenylphenyl)-8,15-diazahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16,18,20,22,24-dodecaene
CID 145314312
8-[3,5-bis(4-phenylphenyl)phenyl]-8,15-diazahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16,18,20,22,24-dodecaene
CID 145314267
26-naphthalen-2-yl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 170658672
26-(4,6-diphenylpyrimidin-2-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene
CID 163971328
5-[3-(3-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 158643632
20-phenyl-24-azaheptacyclo[12.11.0.02,7.03,24.08,13.017,25.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),18(23),19,21-dodecaene
CID 146180263

Frequently Asked Questions

What is the IUPAC name of 26-(4,6-ditert-butyl-8-phenyldibenzofuran-2-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene?
The IUPAC name of 26-(4,6-ditert-butyl-8-phenyldibenzofuran-2-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene (CID 177242374) is 26-(4,6-ditert-butyl-8-phenyldibenzofuran-2-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene.
What is the SMILES notation for 26-(4,6-ditert-butyl-8-phenyldibenzofuran-2-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene?
The canonical SMILES for 26-(4,6-ditert-butyl-8-phenyldibenzofuran-2-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene is CC(C)(C)c1cc(-c2ccccc2)cc2c1oc1c(C(C)(C)C)cc(-n3c4cccc5c6cccc7c8ccccc8n(c8cccc3c8c54)c67)cc12.
What is the InChIKey of 26-(4,6-ditert-butyl-8-phenyldibenzofuran-2-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene?
The InChIKey is IPSLIKCOCQZWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N2O/c1-49(2,3)38-26-30(29-15-8-7-9-16-29)25-36-37-27-31(28-39(50(4,5)6)48(37)53-47(36)38)51-41-22-13-18-33-35-20-12-19-34-32-17-10-11-21-40(32)52(46(34)35)43-24-14-23-42(51)45(43)44(33)41/h7-28H,1-6H3.
What are the key properties of 26-(4,6-ditert-butyl-8-phenyldibenzofuran-2-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene?
26-(4,6-ditert-butyl-8-phenyldibenzofuran-2-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene has a molecular weight of 684.88 g/mol, XLogP of 14.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 26-(4,6-ditert-butyl-8-phenyldibenzofuran-2-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 177242374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).