8,21-dimethyl-4,17-dinaphthalen-1-yl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2(7),3,5,10(28),11,13,15(20),16,18,23(27),24-dodecaene

C48H38N2 — CID 58568594

IUPAC8,21-dimethyl-4,17-dinaphthalen-1-yl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2(7),3,5,10(28),11,13,15(20),16,18,23(27),24-dodecaene
SMILESCN1Cc2cccc(c2)-c2cc(-c3cccc4ccccc34)ccc2N(C)Cc2cccc(c2)-c2cc(-c3cccc4ccccc34)ccc21
InChIInChI=1S/C48H38N2/c1-49-31-33-11-7-18-38(27-33)46-30-40(44-22-10-16-36-14-4-6-20-42(36)44)24-26-48(46)50(2)32-34-12-8-17-37(28-34)45-29-39(23-25-47(45)49)43-21-9-15-35-13-3-5-19-41(35)43/h3-30H,31-32H2,1-2H3
InChIKeyQBYIOHLGTCTYRE-UHFFFAOYSA-N
MW642.85 g/mol
LogP12.25
Rot. Bonds2

About 8,21-dimethyl-4,17-dinaphthalen-1-yl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2(7),3,5,10(28),11,13,15(20),16,18,23(27),24-dodecaene

8,21-dimethyl-4,17-dinaphthalen-1-yl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2(7),3,5,10(28),11,13,15(20),16,18,23(27),24-dodecaene (PubChem CID 58568594) has the molecular formula C48H38N2 and a molecular weight of 642.85 g/mol. Its IUPAC name is 8,21-dimethyl-4,17-dinaphthalen-1-yl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2(7),3,5,10(28),11,13,15(20),16,18,23(27),24-dodecaene.

Molecular Properties

Compound Name8,21-dimethyl-4,17-dinaphthalen-1-yl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2(7),3,5,10(28),11,13,15(20),16,18,23(27),24-dodecaene
PubChem CID58568594
Molecular FormulaC48H38N2
Molecular Weight642.85 g/mol
Exact Mass642.30
IUPAC Name8,21-dimethyl-4,17-dinaphthalen-1-yl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2(7),3,5,10(28),11,13,15(20),16,18,23(27),24-dodecaene
SMILESCN1Cc2cccc(c2)-c2cc(-c3cccc4ccccc34)ccc2N(C)Cc2cccc(c2)-c2cc(-c3cccc4ccccc34)ccc21
InChIInChI=1S/C48H38N2/c1-49-31-33-11-7-18-38(27-33)46-30-40(44-22-10-16-36-14-4-6-20-42(36)44)24-26-48(46)50(2)32-34-12-8-17-37(28-34)45-29-39(23-25-47(45)49)43-21-9-15-35-13-3-5-19-41(35)43/h3-30H,31-32H2,1-2H3
InChIKeyQBYIOHLGTCTYRE-UHFFFAOYSA-N
XLogP12.25
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.85
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8,21-dimethyl-4,17-dinaphthalen-1-yl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2(7),3,5,10(28),11,13,15(20),16,18,23(27),24-dodecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8,21-dimethyl-4,17-dinaphthalen-1-yl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2(7),3,5,10(28),11,13,15(20),16,18,23(27),24-dodecaene?
The IUPAC name of 8,21-dimethyl-4,17-dinaphthalen-1-yl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2(7),3,5,10(28),11,13,15(20),16,18,23(27),24-dodecaene (CID 58568594) is 8,21-dimethyl-4,17-dinaphthalen-1-yl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2(7),3,5,10(28),11,13,15(20),16,18,23(27),24-dodecaene.
What is the SMILES notation for 8,21-dimethyl-4,17-dinaphthalen-1-yl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2(7),3,5,10(28),11,13,15(20),16,18,23(27),24-dodecaene?
The canonical SMILES for 8,21-dimethyl-4,17-dinaphthalen-1-yl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2(7),3,5,10(28),11,13,15(20),16,18,23(27),24-dodecaene is CN1Cc2cccc(c2)-c2cc(-c3cccc4ccccc34)ccc2N(C)Cc2cccc(c2)-c2cc(-c3cccc4ccccc34)ccc21.
What is the InChIKey of 8,21-dimethyl-4,17-dinaphthalen-1-yl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2(7),3,5,10(28),11,13,15(20),16,18,23(27),24-dodecaene?
The InChIKey is QBYIOHLGTCTYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N2/c1-49-31-33-11-7-18-38(27-33)46-30-40(44-22-10-16-36-14-4-6-20-42(36)44)24-26-48(46)50(2)32-34-12-8-17-37(28-34)45-29-39(23-25-47(45)49)43-21-9-15-35-13-3-5-19-41(35)43/h3-30H,31-32H2,1-2H3.
What are the key properties of 8,21-dimethyl-4,17-dinaphthalen-1-yl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2(7),3,5,10(28),11,13,15(20),16,18,23(27),24-dodecaene?
8,21-dimethyl-4,17-dinaphthalen-1-yl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2(7),3,5,10(28),11,13,15(20),16,18,23(27),24-dodecaene has a molecular weight of 642.85 g/mol, XLogP of 12.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,21-dimethyl-4,17-dinaphthalen-1-yl-8,21-diazapentacyclo[21.3.1.110,14.02,7.015,20]octacosa-1(26),2(7),3,5,10(28),11,13,15(20),16,18,23(27),24-dodecaene is sourced from PubChem (CID 58568594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).