11-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-3,29,32,34-tetrazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8(13),9,11,14,16,18(36),19,21,23,25(30),26,28,31(35),32-octadecaene

C50H36N4O — CID 137492492

IUPAC11-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-3,29,32,34-tetrazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8(13),9,11,14,16,18(36),19,21,23,25(30),26,28,31(35),32-octadecaene
SMILESCC1(C)c2ccccc2Oc2c(-c3ccc4c(c3)c3cccc5c3-c3c(ncnc3c3ncccc43)c3ncccc3c3ccccc53)cccc2C1(C)C
InChIInChI=1S/C50H36N4O/c1-49(2)39-20-7-8-22-41(39)55-48-30(15-10-21-40(48)50(49,3)4)29-23-24-33-37-19-12-26-52-45(37)47-43-42-34(16-9-17-35(42)38(33)27-29)31-13-5-6-14-32(31)36-18-11-25-51-44(36)46(43)53-28-54-47/h5-28H,1-4H3/b34-31-,36-32-,37-33-,38-35-,43-42-,46-44-,47-45-
InChIKeyKYHMVDSGKNYHGT-ZBGBPMMJSA-N
MW708.87 g/mol
LogP12.88
Rot. Bonds1

About 11-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-3,29,32,34-tetrazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8(13),9,11,14,16,18(36),19,21,23,25(30),26,28,31(35),32-octadecaene

11-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-3,29,32,34-tetrazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8(13),9,11,14,16,18(36),19,21,23,25(30),26,28,31(35),32-octadecaene (PubChem CID 137492492) has the molecular formula C50H36N4O and a molecular weight of 708.87 g/mol. Its IUPAC name is 11-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-3,29,32,34-tetrazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8(13),9,11,14,16,18(36),19,21,23,25(30),26,28,31(35),32-octadecaene.

Molecular Properties

Compound Name11-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-3,29,32,34-tetrazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8(13),9,11,14,16,18(36),19,21,23,25(30),26,28,31(35),32-octadecaene
PubChem CID137492492
Molecular FormulaC50H36N4O
Molecular Weight708.87 g/mol
Exact Mass708.29
IUPAC Name11-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-3,29,32,34-tetrazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8(13),9,11,14,16,18(36),19,21,23,25(30),26,28,31(35),32-octadecaene
SMILESCC1(C)c2ccccc2Oc2c(-c3ccc4c(c3)c3cccc5c3-c3c(ncnc3c3ncccc43)c3ncccc3c3ccccc53)cccc2C1(C)C
InChIInChI=1S/C50H36N4O/c1-49(2)39-20-7-8-22-41(39)55-48-30(15-10-21-40(48)50(49,3)4)29-23-24-33-37-19-12-26-52-45(37)47-43-42-34(16-9-17-35(42)38(33)27-29)31-13-5-6-14-32(31)36-18-11-25-51-44(36)46(43)53-28-54-47/h5-28H,1-4H3/b34-31-,36-32-,37-33-,38-35-,43-42-,46-44-,47-45-
InChIKeyKYHMVDSGKNYHGT-ZBGBPMMJSA-N
XLogP12.88
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.87
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-3,29,32,34-tetrazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8(13),9,11,14,16,18(36),19,21,23,25(30),26,28,31(35),32-octadecaene with MolForge

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Related Compounds

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CID 140961239
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CID 88858424
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3',5'-bis(9-phenylcarbazol-3-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
CID 146656087
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Frequently Asked Questions

What is the IUPAC name of 11-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-3,29,32,34-tetrazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8(13),9,11,14,16,18(36),19,21,23,25(30),26,28,31(35),32-octadecaene?
The IUPAC name of 11-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-3,29,32,34-tetrazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8(13),9,11,14,16,18(36),19,21,23,25(30),26,28,31(35),32-octadecaene (CID 137492492) is 11-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-3,29,32,34-tetrazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8(13),9,11,14,16,18(36),19,21,23,25(30),26,28,31(35),32-octadecaene.
What is the SMILES notation for 11-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-3,29,32,34-tetrazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8(13),9,11,14,16,18(36),19,21,23,25(30),26,28,31(35),32-octadecaene?
The canonical SMILES for 11-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-3,29,32,34-tetrazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8(13),9,11,14,16,18(36),19,21,23,25(30),26,28,31(35),32-octadecaene is CC1(C)c2ccccc2Oc2c(-c3ccc4c(c3)c3cccc5c3-c3c(ncnc3c3ncccc43)c3ncccc3c3ccccc53)cccc2C1(C)C.
What is the InChIKey of 11-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-3,29,32,34-tetrazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8(13),9,11,14,16,18(36),19,21,23,25(30),26,28,31(35),32-octadecaene?
The InChIKey is KYHMVDSGKNYHGT-ZBGBPMMJSA-N. The full InChI is InChI=1S/C50H36N4O/c1-49(2)39-20-7-8-22-41(39)55-48-30(15-10-21-40(48)50(49,3)4)29-23-24-33-37-19-12-26-52-45(37)47-43-42-34(16-9-17-35(42)38(33)27-29)31-13-5-6-14-32(31)36-18-11-25-51-44(36)46(43)53-28-54-47/h5-28H,1-4H3/b34-31-,36-32-,37-33-,38-35-,43-42-,46-44-,47-45-.
What are the key properties of 11-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-3,29,32,34-tetrazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8(13),9,11,14,16,18(36),19,21,23,25(30),26,28,31(35),32-octadecaene?
11-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-3,29,32,34-tetrazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8(13),9,11,14,16,18(36),19,21,23,25(30),26,28,31(35),32-octadecaene has a molecular weight of 708.87 g/mol, XLogP of 12.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-3,29,32,34-tetrazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8(13),9,11,14,16,18(36),19,21,23,25(30),26,28,31(35),32-octadecaene is sourced from PubChem (CID 137492492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).