9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

C38H23N3 — CID 89017184

IUPAC9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5ccc6cccc7ccc(cc43)c5c76)n2)cc1
InChIInChI=1S/C38H23N3/c1-3-10-24(11-4-1)31-23-32(25-12-5-2-6-13-25)40-38(39-31)41-33-17-8-7-16-29(33)37-30-21-20-27-15-9-14-26-18-19-28(22-34(37)41)36(30)35(26)27/h1-23H
InChIKeyIZZBJZLGEFYGNY-UHFFFAOYSA-N
MW521.62 g/mol
LogP9.81
Rot. Bonds3

About 9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (PubChem CID 89017184) has the molecular formula C38H23N3 and a molecular weight of 521.62 g/mol. Its IUPAC name is 9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
PubChem CID89017184
Molecular FormulaC38H23N3
Molecular Weight521.62 g/mol
Exact Mass521.19
IUPAC Name9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5ccc6cccc7ccc(cc43)c5c76)n2)cc1
InChIInChI=1S/C38H23N3/c1-3-10-24(11-4-1)31-23-32(25-12-5-2-6-13-25)40-38(39-31)41-33-17-8-7-16-29(33)37-30-21-20-27-15-9-14-26-18-19-28(22-34(37)41)36(30)35(26)27/h1-23H
InChIKeyIZZBJZLGEFYGNY-UHFFFAOYSA-N
XLogP9.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene with MolForge

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Related Compounds

9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 162501444
9,14-bis(4,6-diphenylpyrimidin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 70851555
9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 121422973
9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 118361300
9-(4-carbazol-9-ylphenyl)-14-(4,6-diphenylpyrimidin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 140937291
23-(4,6-diphenylpyrimidin-2-yl)-23-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene
CID 121432065
7-[4-(3,5-diphenylphenyl)-6-phenylpyrimidin-2-yl]-9-phenylbenzo[c]carbazole
CID 90269684
7-(4,6-diphenylpyrimidin-2-yl)pyrido[2,3-c]carbazole
CID 70836942
3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-naphthalen-1-ylcarbazole
CID 157156172
9-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]carbazole
CID 59194567
7-(2,6-diphenyl-4-pyridinyl)benzo[c]carbazole
CID 70836984
16-bromo-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene
CID 87411988

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?
The IUPAC name of 9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (CID 89017184) is 9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?
The canonical SMILES for 9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5ccc6cccc7ccc(cc43)c5c76)n2)cc1.
What is the InChIKey of 9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?
The InChIKey is IZZBJZLGEFYGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3/c1-3-10-24(11-4-1)31-23-32(25-12-5-2-6-13-25)40-38(39-31)41-33-17-8-7-16-29(33)37-30-21-20-27-15-9-14-26-18-19-28(22-34(37)41)36(30)35(26)27/h1-23H.
What are the key properties of 9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?
9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene has a molecular weight of 521.62 g/mol, XLogP of 9.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-diphenylpyrimidin-2-yl)-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 89017184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).