22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-5,11,22-triazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8(13),9,11,16,18,20-decaene

C41H25N5O — CID 129265711

IUPAC22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-5,11,22-triazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8(13),9,11,16,18,20-decaene
SMILESc1ccc(C2(c3ccccc3)c3cccnc3-c3ncc(-n4c5c(c6ccccc64)Oc4cnccc4-c4cnccc4-5)cc32)cc1
InChIInChI=1S/C41H25N5O/c1-3-10-26(11-4-1)41(27-12-5-2-6-13-27)33-15-9-19-44-37(33)38-34(41)22-28(23-45-38)46-35-16-8-7-14-31(35)40-39(46)30-18-21-42-24-32(30)29-17-20-43-25-36(29)47-40/h1-25H
InChIKeyDEYCNVKQQZCDPY-UHFFFAOYSA-N
MW603.69 g/mol
LogP9.01
Rot. Bonds3

About 22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-5,11,22-triazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8(13),9,11,16,18,20-decaene

22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-5,11,22-triazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8(13),9,11,16,18,20-decaene (PubChem CID 129265711) has the molecular formula C41H25N5O and a molecular weight of 603.69 g/mol. Its IUPAC name is 22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-5,11,22-triazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8(13),9,11,16,18,20-decaene.

Molecular Properties

Compound Name22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-5,11,22-triazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8(13),9,11,16,18,20-decaene
PubChem CID129265711
Molecular FormulaC41H25N5O
Molecular Weight603.69 g/mol
Exact Mass603.21
IUPAC Name22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-5,11,22-triazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8(13),9,11,16,18,20-decaene
SMILESc1ccc(C2(c3ccccc3)c3cccnc3-c3ncc(-n4c5c(c6ccccc64)Oc4cnccc4-c4cnccc4-5)cc32)cc1
InChIInChI=1S/C41H25N5O/c1-3-10-26(11-4-1)41(27-12-5-2-6-13-27)33-15-9-19-44-37(33)38-34(41)22-28(23-45-38)46-35-16-8-7-14-31(35)40-39(46)30-18-21-42-24-32(30)29-17-20-43-25-36(29)47-40/h1-25H
InChIKeyDEYCNVKQQZCDPY-UHFFFAOYSA-N
XLogP9.01
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-5,11,22-triazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8(13),9,11,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-5,11,22-triazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8(13),9,11,16,18,20-decaene?
The IUPAC name of 22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-5,11,22-triazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8(13),9,11,16,18,20-decaene (CID 129265711) is 22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-5,11,22-triazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8(13),9,11,16,18,20-decaene.
What is the SMILES notation for 22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-5,11,22-triazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8(13),9,11,16,18,20-decaene?
The canonical SMILES for 22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-5,11,22-triazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8(13),9,11,16,18,20-decaene is c1ccc(C2(c3ccccc3)c3cccnc3-c3ncc(-n4c5c(c6ccccc64)Oc4cnccc4-c4cnccc4-5)cc32)cc1.
What is the InChIKey of 22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-5,11,22-triazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8(13),9,11,16,18,20-decaene?
The InChIKey is DEYCNVKQQZCDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5O/c1-3-10-26(11-4-1)41(27-12-5-2-6-13-27)33-15-9-19-44-37(33)38-34(41)22-28(23-45-38)46-35-16-8-7-14-31(35)40-39(46)30-18-21-42-24-32(30)29-17-20-43-25-36(29)47-40/h1-25H.
What are the key properties of 22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-5,11,22-triazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8(13),9,11,16,18,20-decaene?
22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-5,11,22-triazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8(13),9,11,16,18,20-decaene has a molecular weight of 603.69 g/mol, XLogP of 9.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-5,11,22-triazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8(13),9,11,16,18,20-decaene is sourced from PubChem (CID 129265711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).