3-(2,4-diphenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene

C40H25N3 — CID 87414573

IUPAC3-(2,4-diphenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
SMILESc1ccc(-c2ncc(-n3c4ccccc4c4c5ccccc5c5ccc6ccccc6c5c43)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C40H25N3/c1-3-14-27(15-4-1)38-35(25-41-40(42-38)28-16-5-2-6-17-28)43-34-22-12-11-21-33(34)37-31-20-10-9-19-30(31)32-24-23-26-13-7-8-18-29(26)36(32)39(37)43/h1-25H
InChIKeyWKTKORPYMXPMPB-UHFFFAOYSA-N
MW547.66 g/mol
LogP10.37
Rot. Bonds3

About 3-(2,4-diphenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene

3-(2,4-diphenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene (PubChem CID 87414573) has the molecular formula C40H25N3 and a molecular weight of 547.66 g/mol. Its IUPAC name is 3-(2,4-diphenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

Compound Name3-(2,4-diphenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
PubChem CID87414573
Molecular FormulaC40H25N3
Molecular Weight547.66 g/mol
Exact Mass547.20
IUPAC Name3-(2,4-diphenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
SMILESc1ccc(-c2ncc(-n3c4ccccc4c4c5ccccc5c5ccc6ccccc6c5c43)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C40H25N3/c1-3-14-27(15-4-1)38-35(25-41-40(42-38)28-16-5-2-6-17-28)43-34-22-12-11-21-33(34)37-31-20-10-9-19-30(31)32-24-23-26-13-7-8-18-29(26)36(32)39(37)43/h1-25H
InChIKeyWKTKORPYMXPMPB-UHFFFAOYSA-N
XLogP10.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2,4-diphenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene with MolForge

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Related Compounds

16-(2,4-diphenylpyrimidin-5-yl)-24-phenyl-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17,19,21-undecaene
CID 144609206
3-(2,4-diphenylpyrimidin-5-yl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
CID 126737856
4-bromo-9-(2,4-diphenylpyrimidin-5-yl)carbazole
CID 118587876
1-bromo-9-(2,4-diphenylpyrimidin-5-yl)carbazole
CID 129221559
12-(2,4-diphenylpyrimidin-5-yl)-12,19-diazaoctacyclo[17.10.1.02,18.03,15.05,13.06,11.020,25.026,30]triaconta-1(29),2(18),3,5(13),6,8,10,14,16,20,22,24,26(30),27-tetradecaene
CID 134437170
3-(2,4-diphenylpyrimidin-5-yl)-11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 144609327
14-(3,5-dimethylphenyl)-29-(2,4-diphenylpyrimidin-5-yl)-18-thia-14,29-diazaoctacyclo[15.14.0.03,15.04,13.07,12.019,31.022,30.023,28]hentriaconta-1(17),2,4(13),5,7,9,11,15,19(31),20,22(30),23,25,27-tetradecaene
CID 130398060
CID 140790252
CID 140790252
3-(4-phenylphenyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
CID 118361110
9-[4-(2,6-diphenylpyrimidin-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 140913816
5-(2,4-diphenylpyrimidin-5-yl)-8-(9-phenylcarbazol-1-yl)pyrido[3,2-b]indole
CID 129221509
28-(2,4-diphenylpyrimidin-5-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 158659137

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-diphenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?
The IUPAC name of 3-(2,4-diphenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene (CID 87414573) is 3-(2,4-diphenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene.
What is the SMILES notation for 3-(2,4-diphenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?
The canonical SMILES for 3-(2,4-diphenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene is c1ccc(-c2ncc(-n3c4ccccc4c4c5ccccc5c5ccc6ccccc6c5c43)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-(2,4-diphenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?
The InChIKey is WKTKORPYMXPMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3/c1-3-14-27(15-4-1)38-35(25-41-40(42-38)28-16-5-2-6-17-28)43-34-22-12-11-21-33(34)37-31-20-10-9-19-30(31)32-24-23-26-13-7-8-18-29(26)36(32)39(37)43/h1-25H.
What are the key properties of 3-(2,4-diphenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene?
3-(2,4-diphenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene has a molecular weight of 547.66 g/mol, XLogP of 10.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diphenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 87414573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).