2,13-dinaphthalen-2-yl-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,7,9,11,15,21-octaene

C40H30N2 — CID 20767404

IUPAC2,13-dinaphthalen-2-yl-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,7,9,11,15,21-octaene
SMILESc1ccc2cc(N3c4cc5c(cc4N(c4ccc6ccccc6c4)c4cc6ccccc6cc43)CCCC5)ccc2c1
InChIInChI=1S/C40H30N2/c1-3-11-29-21-35(19-17-27(29)9-1)41-37-23-31-13-5-7-15-33(31)25-39(37)42(36-20-18-28-10-2-4-12-30(28)22-36)40-26-34-16-8-6-14-32(34)24-38(40)41/h1-5,7,9-13,15,17-26H,6,8,14,16H2
InChIKeyWWAQJVZXWLAGMU-UHFFFAOYSA-N
MW538.69 g/mol
LogP11.28
Rot. Bonds2

About 2,13-dinaphthalen-2-yl-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,7,9,11,15,21-octaene

2,13-dinaphthalen-2-yl-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,7,9,11,15,21-octaene (PubChem CID 20767404) has the molecular formula C40H30N2 and a molecular weight of 538.69 g/mol. Its IUPAC name is 2,13-dinaphthalen-2-yl-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,7,9,11,15,21-octaene.

Molecular Properties

Compound Name2,13-dinaphthalen-2-yl-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,7,9,11,15,21-octaene
PubChem CID20767404
Molecular FormulaC40H30N2
Molecular Weight538.69 g/mol
Exact Mass538.24
IUPAC Name2,13-dinaphthalen-2-yl-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,7,9,11,15,21-octaene
SMILESc1ccc2cc(N3c4cc5c(cc4N(c4ccc6ccccc6c4)c4cc6ccccc6cc43)CCCC5)ccc2c1
InChIInChI=1S/C40H30N2/c1-3-11-29-21-35(19-17-27(29)9-1)41-37-23-31-13-5-7-15-33(31)25-39(37)42(36-20-18-28-10-2-4-12-30(28)22-36)40-26-34-16-8-6-14-32(34)24-38(40)41/h1-5,7,9-13,15,17-26H,6,8,14,16H2
InChIKeyWWAQJVZXWLAGMU-UHFFFAOYSA-N
XLogP11.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,13-dinaphthalen-2-yl-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,7,9,11,15,21-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,13-dinaphthalen-2-yl-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,7,9,11,15,21-octaene?
The IUPAC name of 2,13-dinaphthalen-2-yl-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,7,9,11,15,21-octaene (CID 20767404) is 2,13-dinaphthalen-2-yl-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,7,9,11,15,21-octaene.
What is the SMILES notation for 2,13-dinaphthalen-2-yl-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,7,9,11,15,21-octaene?
The canonical SMILES for 2,13-dinaphthalen-2-yl-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,7,9,11,15,21-octaene is c1ccc2cc(N3c4cc5c(cc4N(c4ccc6ccccc6c4)c4cc6ccccc6cc43)CCCC5)ccc2c1.
What is the InChIKey of 2,13-dinaphthalen-2-yl-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,7,9,11,15,21-octaene?
The InChIKey is WWAQJVZXWLAGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N2/c1-3-11-29-21-35(19-17-27(29)9-1)41-37-23-31-13-5-7-15-33(31)25-39(37)42(36-20-18-28-10-2-4-12-30(28)22-36)40-26-34-16-8-6-14-32(34)24-38(40)41/h1-5,7,9-13,15,17-26H,6,8,14,16H2.
What are the key properties of 2,13-dinaphthalen-2-yl-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,7,9,11,15,21-octaene?
2,13-dinaphthalen-2-yl-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,7,9,11,15,21-octaene has a molecular weight of 538.69 g/mol, XLogP of 11.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,13-dinaphthalen-2-yl-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,7,9,11,15,21-octaene is sourced from PubChem (CID 20767404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).