22-[3-(1,2-dihydroisoquinolin-1-yl)phenyl]-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene

C44H30N4 — CID 129305431

IUPAC22-[3-(1,2-dihydroisoquinolin-1-yl)phenyl]-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene
SMILESC1=Cc2ccccc2C(c2cccc(-n3c4c(c5ccccc53)-c3cnccc3N(c3ccc5ccccc5c3)c3ccccc3-4)c2)N1
InChIInChI=1S/C44H30N4/c1-2-12-31-26-34(21-20-29(31)10-1)47-40-19-8-6-17-37(40)44-42(38-28-45-24-23-41(38)47)36-16-5-7-18-39(36)48(44)33-14-9-13-32(27-33)43-35-15-4-3-11-30(35)22-25-46-43/h1-28,43,46H
InChIKeyQUYQYXAGAOEINB-UHFFFAOYSA-N
MW614.75 g/mol
LogP10.96
Rot. Bonds3

About 22-[3-(1,2-dihydroisoquinolin-1-yl)phenyl]-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene

22-[3-(1,2-dihydroisoquinolin-1-yl)phenyl]-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene (PubChem CID 129305431) has the molecular formula C44H30N4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 22-[3-(1,2-dihydroisoquinolin-1-yl)phenyl]-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene.

Molecular Properties

Compound Name22-[3-(1,2-dihydroisoquinolin-1-yl)phenyl]-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene
PubChem CID129305431
Molecular FormulaC44H30N4
Molecular Weight614.75 g/mol
Exact Mass614.25
IUPAC Name22-[3-(1,2-dihydroisoquinolin-1-yl)phenyl]-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene
SMILESC1=Cc2ccccc2C(c2cccc(-n3c4c(c5ccccc53)-c3cnccc3N(c3ccc5ccccc5c3)c3ccccc3-4)c2)N1
InChIInChI=1S/C44H30N4/c1-2-12-31-26-34(21-20-29(31)10-1)47-40-19-8-6-17-37(40)44-42(38-28-45-24-23-41(38)47)36-16-5-7-18-39(36)48(44)33-14-9-13-32(27-33)43-35-15-4-3-11-30(35)22-25-46-43/h1-28,43,46H
InChIKeyQUYQYXAGAOEINB-UHFFFAOYSA-N
XLogP10.96
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 510.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 22-[3-(1,2-dihydroisoquinolin-1-yl)phenyl]-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene with MolForge

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Related Compounds

22-naphthalen-2-yl-8-[3-(4-phenylquinazolin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 129254725
22-phenyl-8-(6-pyridin-2-ylnaphthalen-2-yl)-4,8,12,22-tetrazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9(14),10,12,16,18,20-decaene
CID 129254837
8-(1,2-dihydroisoquinolin-1-yl)-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 129306888
15,24-dinaphthalen-2-yl-15,24-diazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.025,30]triaconta-1(23),2,4,6,8(16),9,11,13,17,19,21,25,27,29-tetradecaene
CID 145241644
8-[4-(2,4-diphenyl-3,4-dihydroquinazolin-8-yl)phenyl]-22-(3-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 137213601
8-[3-[4-(8a-methyl-2,4a-dihydro-1H-isoquinolin-8-yl)cyclohexa-1,5-dien-1-yl]phenyl]-22-naphthalen-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 129301031
8-[3-[6-(3-carbazol-9-ylphenyl)-2-pyridinyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 118685472
22-(3-pyridin-2-ylphenyl)-8-(4-pyridin-2-ylphenyl)-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene
CID 129254845
22-(9,9-dimethylfluoren-2-yl)-8-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-22-(3-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 159749960
8-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 163903393
22-(3-naphthalen-2-ylphenyl)-8-quinolin-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-naphthalen-1-yl-8-quinolin-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(3-phenylphenyl)-8-quinolin-2-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 160811748
8-(4-quinolin-3-ylphenyl)-22-(4-quinolin-8-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 129254761

Frequently Asked Questions

What is the IUPAC name of 22-[3-(1,2-dihydroisoquinolin-1-yl)phenyl]-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene?
The IUPAC name of 22-[3-(1,2-dihydroisoquinolin-1-yl)phenyl]-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene (CID 129305431) is 22-[3-(1,2-dihydroisoquinolin-1-yl)phenyl]-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene.
What is the SMILES notation for 22-[3-(1,2-dihydroisoquinolin-1-yl)phenyl]-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene?
The canonical SMILES for 22-[3-(1,2-dihydroisoquinolin-1-yl)phenyl]-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene is C1=Cc2ccccc2C(c2cccc(-n3c4c(c5ccccc53)-c3cnccc3N(c3ccc5ccccc5c3)c3ccccc3-4)c2)N1.
What is the InChIKey of 22-[3-(1,2-dihydroisoquinolin-1-yl)phenyl]-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene?
The InChIKey is QUYQYXAGAOEINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4/c1-2-12-31-26-34(21-20-29(31)10-1)47-40-19-8-6-17-37(40)44-42(38-28-45-24-23-41(38)47)36-16-5-7-18-39(36)48(44)33-14-9-13-32(27-33)43-35-15-4-3-11-30(35)22-25-46-43/h1-28,43,46H.
What are the key properties of 22-[3-(1,2-dihydroisoquinolin-1-yl)phenyl]-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene?
22-[3-(1,2-dihydroisoquinolin-1-yl)phenyl]-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene has a molecular weight of 614.75 g/mol, XLogP of 10.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[3-(1,2-dihydroisoquinolin-1-yl)phenyl]-8-naphthalen-2-yl-8,12,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene is sourced from PubChem (CID 129305431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).