19-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

C54H33N3 — CID 166703060

IUPAC19-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESc1ccc2cc(-c3cc(-c4ccc(-c5cc6c7ccccc7c7[nH]c8ccccc8c7c6c6ccccc56)cc4)nc(-c4ccc5ccccc5c4)n3)ccc2c1
InChIInChI=1S/C54H33N3/c1-3-13-37-29-39(27-21-33(37)11-1)50-32-49(56-54(57-50)40-28-22-34-12-2-4-14-38(34)30-40)36-25-23-35(24-26-36)46-31-47-42-16-6-8-18-44(42)53-52(45-19-9-10-20-48(45)55-53)51(47)43-17-7-5-15-41(43)46/h1-32,55H
InChIKeyOFQRLBWTMUTHKY-UHFFFAOYSA-N
MW723.88 g/mol
LogP14.55
Rot. Bonds4

About 19-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

19-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 166703060) has the molecular formula C54H33N3 and a molecular weight of 723.88 g/mol. Its IUPAC name is 19-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

Compound Name19-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
PubChem CID166703060
Molecular FormulaC54H33N3
Molecular Weight723.88 g/mol
Exact Mass723.27
IUPAC Name19-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESc1ccc2cc(-c3cc(-c4ccc(-c5cc6c7ccccc7c7[nH]c8ccccc8c7c6c6ccccc56)cc4)nc(-c4ccc5ccccc5c4)n3)ccc2c1
InChIInChI=1S/C54H33N3/c1-3-13-37-29-39(27-21-33(37)11-1)50-32-49(56-54(57-50)40-28-22-34-12-2-4-14-38(34)30-40)36-25-23-35(24-26-36)46-31-47-42-16-6-8-18-44(42)53-52(45-19-9-10-20-48(45)55-53)51(47)43-17-7-5-15-41(43)46/h1-32,55H
InChIKeyOFQRLBWTMUTHKY-UHFFFAOYSA-N
XLogP14.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.88
LogP ≤ 514.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene with MolForge

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Related Compounds

19-(9H-carbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162968
8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
CID 122665355
9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 123987784
19-[4-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;19-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene;19-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 158401390
1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9H-carbazole
CID 155673306
2,4-dinaphthalen-2-yl-6-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-5-phenylphenyl]-1,3,5-triazine
CID 137393173
1-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoline
CID 138644120
4-(4-naphthalen-2-ylphenyl)-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263766
4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9H-carbazole
CID 121306346
4-(4-naphthalen-2-ylphenyl)-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine;4-(4-naphthalen-2-ylphenyl)-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-6-(4-phenylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine;4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 160782848
2-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6,10-diphenylphenanthridine
CID 146548632
4-(4-methylphenyl)-2,6-dinaphthalen-2-ylpyrimidine
CID 118490750

Frequently Asked Questions

What is the IUPAC name of 19-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The IUPAC name of 19-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (CID 166703060) is 19-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.
What is the SMILES notation for 19-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The canonical SMILES for 19-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is c1ccc2cc(-c3cc(-c4ccc(-c5cc6c7ccccc7c7[nH]c8ccccc8c7c6c6ccccc56)cc4)nc(-c4ccc5ccccc5c4)n3)ccc2c1.
What is the InChIKey of 19-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The InChIKey is OFQRLBWTMUTHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3/c1-3-13-37-29-39(27-21-33(37)11-1)50-32-49(56-54(57-50)40-28-22-34-12-2-4-14-38(34)30-40)36-25-23-35(24-26-36)46-31-47-42-16-6-8-18-44(42)53-52(45-19-9-10-20-48(45)55-53)51(47)43-17-7-5-15-41(43)46/h1-32,55H.
What are the key properties of 19-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
19-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 723.88 g/mol, XLogP of 14.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 166703060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).