18-[3-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-5-phenyl-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene

C44H30N4 — CID 118183887

IUPAC18-[3-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-5-phenyl-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene
SMILESC1=C(c2ccccc2)NC(c2ccccc2)N=C1c1cccc(-n2c3cccc4ccc5cc6c(ccn6-c6ccccc6)c2c5c43)c1
InChIInChI=1S/C44H30N4/c1-4-12-29(13-5-1)37-28-38(46-44(45-37)31-14-6-2-7-15-31)32-17-10-20-35(26-32)48-39-21-11-16-30-22-23-33-27-40-36(43(48)42(33)41(30)39)24-25-47(40)34-18-8-3-9-19-34/h1-28,44-45H
InChIKeyGWDKDVNGOAIWFL-UHFFFAOYSA-N
MW614.75 g/mol
LogP10.45
Rot. Bonds5

About 18-[3-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-5-phenyl-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene

18-[3-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-5-phenyl-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene (PubChem CID 118183887) has the molecular formula C44H30N4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 18-[3-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-5-phenyl-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene.

Molecular Properties

Compound Name18-[3-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-5-phenyl-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene
PubChem CID118183887
Molecular FormulaC44H30N4
Molecular Weight614.75 g/mol
Exact Mass614.25
IUPAC Name18-[3-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-5-phenyl-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene
SMILESC1=C(c2ccccc2)NC(c2ccccc2)N=C1c1cccc(-n2c3cccc4ccc5cc6c(ccn6-c6ccccc6)c2c5c43)c1
InChIInChI=1S/C44H30N4/c1-4-12-29(13-5-1)37-28-38(46-44(45-37)31-14-6-2-7-15-31)32-17-10-20-35(26-32)48-39-21-11-16-30-22-23-33-27-40-36(43(48)42(33)41(30)39)24-25-47(40)34-18-8-3-9-19-34/h1-28,44-45H
InChIKeyGWDKDVNGOAIWFL-UHFFFAOYSA-N
XLogP10.45
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 510.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-[3-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-5-phenyl-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene with MolForge

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Related Compounds

5-phenyl-18-(2-phenylpyrimidin-4-yl)-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene
CID 144868938
12-[3-(4,6-dinaphthalen-2-yl-1,2-dihydropyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 144942983
11-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-phenyl-3,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 144605694
9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]carbazole
CID 155382380
18-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene
CID 136952100
9-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]carbazole
CID 144680701
7-[4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-3-(6-naphthalen-1-ylnaphthalen-2-yl)benzo[c]carbazole
CID 137214923
12-[6-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-2-pyridinyl]-11-phenylindolo[2,3-a]carbazole
CID 166650856
16-[4-[3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene
CID 121442241
2,6-diphenyl-4-(4-phenylnaphthalen-2-yl)-1,2-dihydropyrimidine
CID 174321754
9-(4-dibenzothiophen-1-yldibenzothiophen-2-yl)-2-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)carbazole
CID 139555395
4-(3-dibenzofuran-1-ylphenyl)-2,6-diphenyl-1,2-dihydropyrimidine
CID 130374602

Frequently Asked Questions

What is the IUPAC name of 18-[3-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-5-phenyl-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene?
The IUPAC name of 18-[3-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-5-phenyl-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene (CID 118183887) is 18-[3-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-5-phenyl-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene.
What is the SMILES notation for 18-[3-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-5-phenyl-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene?
The canonical SMILES for 18-[3-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-5-phenyl-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene is C1=C(c2ccccc2)NC(c2ccccc2)N=C1c1cccc(-n2c3cccc4ccc5cc6c(ccn6-c6ccccc6)c2c5c43)c1.
What is the InChIKey of 18-[3-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-5-phenyl-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene?
The InChIKey is GWDKDVNGOAIWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4/c1-4-12-29(13-5-1)37-28-38(46-44(45-37)31-14-6-2-7-15-31)32-17-10-20-35(26-32)48-39-21-11-16-30-22-23-33-27-40-36(43(48)42(33)41(30)39)24-25-47(40)34-18-8-3-9-19-34/h1-28,44-45H.
What are the key properties of 18-[3-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-5-phenyl-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene?
18-[3-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-5-phenyl-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene has a molecular weight of 614.75 g/mol, XLogP of 10.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[3-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-5-phenyl-5,18-diazapentacyclo[13.2.1.02,6.08,17.011,16]octadeca-1(17),2(6),3,7,9,11(16),12,14-octaene is sourced from PubChem (CID 118183887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).