9-(3-methyl-4,6-dinaphthalen-1-yl-2,4-dihydro-1H-pyrimidin-2-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

C49H35N3 — CID 166702844

IUPAC9-(3-methyl-4,6-dinaphthalen-1-yl-2,4-dihydro-1H-pyrimidin-2-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
SMILESCN1C(c2cccc3ccccc23)C=C(c2cccc3ccccc23)NC1n1c2ccccc2c2c3c4ccccc4ccc3c3ccccc3c21
InChIInChI=1S/C49H35N3/c1-51-45(39-26-13-18-32-15-3-6-20-35(32)39)30-43(38-25-12-17-31-14-2-5-19-34(31)38)50-49(51)52-44-27-11-10-24-42(44)47-46-36-21-7-4-16-33(36)28-29-40(46)37-22-8-9-23-41(37)48(47)52/h2-30,45,49-50H,1H3
InChIKeyBXQATZUOAIZBFV-UHFFFAOYSA-N
MW665.84 g/mol
LogP12.33
Rot. Bonds3

About 9-(3-methyl-4,6-dinaphthalen-1-yl-2,4-dihydro-1H-pyrimidin-2-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

9-(3-methyl-4,6-dinaphthalen-1-yl-2,4-dihydro-1H-pyrimidin-2-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 (PubChem CID 166702844) has the molecular formula C49H35N3 and a molecular weight of 665.84 g/mol. Its IUPAC name is 9-(3-methyl-4,6-dinaphthalen-1-yl-2,4-dihydro-1H-pyrimidin-2-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.

Molecular Properties

Compound Name9-(3-methyl-4,6-dinaphthalen-1-yl-2,4-dihydro-1H-pyrimidin-2-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
PubChem CID166702844
Molecular FormulaC49H35N3
Molecular Weight665.84 g/mol
Exact Mass665.28
IUPAC Name9-(3-methyl-4,6-dinaphthalen-1-yl-2,4-dihydro-1H-pyrimidin-2-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
SMILESCN1C(c2cccc3ccccc23)C=C(c2cccc3ccccc23)NC1n1c2ccccc2c2c3c4ccccc4ccc3c3ccccc3c21
InChIInChI=1S/C49H35N3/c1-51-45(39-26-13-18-32-15-3-6-20-35(32)39)30-43(38-25-12-17-31-14-2-5-19-34(31)38)50-49(51)52-44-27-11-10-24-42(44)47-46-36-21-7-4-16-33(36)28-29-40(46)37-22-8-9-23-41(37)48(47)52/h2-30,45,49-50H,1H3
InChIKeyBXQATZUOAIZBFV-UHFFFAOYSA-N
XLogP12.33
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 512.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-(3-methyl-4,6-dinaphthalen-1-yl-2,4-dihydro-1H-pyrimidin-2-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 with MolForge

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Related Compounds

9-(5-methyl-4,6-dinaphthalen-1-yl-1,3,5-triazinan-2-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 135162647
9-(3-methyl-2,4-diphenyl-2,6-dihydro-1H-pyrimidin-6-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 166702931
9-naphthalen-1-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 135162926
9-(2-phenanthren-9-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-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 166702514
9-[6-phenyl-2-(3-phenylphenyl)-4H-pyrimidin-3-id-4-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 145280674
N-[4-(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-dodecaen-9-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
CID 140913706
9-[3-(4,6-diphenyl-1,2-dihydropyridin-2-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 135163040
9-(3-naphthalen-1-ylphenyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaene
CID 129299053
25-methyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 130325653
4-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-3-ium-2-yl)-1,4-diazanonacyclo[17.14.1.02,18.03,11.05,10.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaene
CID 145350975
24-(1-methyl-4-phenyl-3,8a-dihydro-2H-quinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 130181347
9-[3-(6-naphthalen-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-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 135162777

Frequently Asked Questions

What is the IUPAC name of 9-(3-methyl-4,6-dinaphthalen-1-yl-2,4-dihydro-1H-pyrimidin-2-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?
The IUPAC name of 9-(3-methyl-4,6-dinaphthalen-1-yl-2,4-dihydro-1H-pyrimidin-2-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 166702844) is 9-(3-methyl-4,6-dinaphthalen-1-yl-2,4-dihydro-1H-pyrimidin-2-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.
What is the SMILES notation for 9-(3-methyl-4,6-dinaphthalen-1-yl-2,4-dihydro-1H-pyrimidin-2-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?
The canonical SMILES for 9-(3-methyl-4,6-dinaphthalen-1-yl-2,4-dihydro-1H-pyrimidin-2-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 is CN1C(c2cccc3ccccc23)C=C(c2cccc3ccccc23)NC1n1c2ccccc2c2c3c4ccccc4ccc3c3ccccc3c21.
What is the InChIKey of 9-(3-methyl-4,6-dinaphthalen-1-yl-2,4-dihydro-1H-pyrimidin-2-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?
The InChIKey is BXQATZUOAIZBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N3/c1-51-45(39-26-13-18-32-15-3-6-20-35(32)39)30-43(38-25-12-17-31-14-2-5-19-34(31)38)50-49(51)52-44-27-11-10-24-42(44)47-46-36-21-7-4-16-33(36)28-29-40(46)37-22-8-9-23-41(37)48(47)52/h2-30,45,49-50H,1H3.
What are the key properties of 9-(3-methyl-4,6-dinaphthalen-1-yl-2,4-dihydro-1H-pyrimidin-2-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?
9-(3-methyl-4,6-dinaphthalen-1-yl-2,4-dihydro-1H-pyrimidin-2-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 has a molecular weight of 665.84 g/mol, XLogP of 12.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methyl-4,6-dinaphthalen-1-yl-2,4-dihydro-1H-pyrimidin-2-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 is sourced from PubChem (CID 166702844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).