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-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene

C42H26N4O — CID 129254850

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-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene
SMILESc1ccc(C2(c3ccccc3)c3cccnc3-c3ncc(-n4c5c(c6ccccc64)Oc4cnccc4-c4ccccc4-5)cc32)cc1
InChIInChI=1S/C42H26N4O/c1-3-12-27(13-4-1)42(28-14-5-2-6-15-28)34-19-11-22-44-38(34)39-35(42)24-29(25-45-39)46-36-20-10-9-18-33(36)41-40(46)32-17-8-7-16-30(32)31-21-23-43-26-37(31)47-41/h1-26H
InChIKeyDFJPLNDFNTYKNX-UHFFFAOYSA-N
MW602.70 g/mol
LogP9.62
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-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(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-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene (PubChem CID 129254850) has the molecular formula C42H26N4O and a molecular weight of 602.70 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-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(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-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene
PubChem CID129254850
Molecular FormulaC42H26N4O
Molecular Weight602.70 g/mol
Exact Mass602.21
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-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene
SMILESc1ccc(C2(c3ccccc3)c3cccnc3-c3ncc(-n4c5c(c6ccccc64)Oc4cnccc4-c4ccccc4-5)cc32)cc1
InChIInChI=1S/C42H26N4O/c1-3-12-27(13-4-1)42(28-14-5-2-6-15-28)34-19-11-22-44-38(34)39-35(42)24-29(25-45-39)46-36-20-10-9-18-33(36)41-40(46)32-17-8-7-16-30(32)31-21-23-43-26-37(31)47-41/h1-26H
InChIKeyDFJPLNDFNTYKNX-UHFFFAOYSA-N
XLogP9.62
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(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-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(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-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene (CID 129254850) 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-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(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-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(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-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene is c1ccc(C2(c3ccccc3)c3cccnc3-c3ncc(-n4c5c(c6ccccc64)Oc4cnccc4-c4ccccc4-5)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-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene?
The InChIKey is DFJPLNDFNTYKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4O/c1-3-12-27(13-4-1)42(28-14-5-2-6-15-28)34-19-11-22-44-38(34)39-35(42)24-29(25-45-39)46-36-20-10-9-18-33(36)41-40(46)32-17-8-7-16-30(32)31-21-23-43-26-37(31)47-41/h1-26H.
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-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(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-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene has a molecular weight of 602.70 g/mol, XLogP of 9.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene is sourced from PubChem (CID 129254850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).