13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-phenyl-1-aza-13-silapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

C46H31N3Si — CID 177074538

IUPAC13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-phenyl-1-aza-13-silapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESc1ccc(-c2cc(-c3ccc([Si]4(c5ccccc5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H31N3Si/c1-4-15-32(16-5-1)39-31-40(48-46(47-39)34-17-6-2-7-18-34)33-27-29-36(30-28-33)50(35-19-8-3-9-20-35)43-25-13-12-24-42(43)49-41-23-11-10-21-37(41)38-22-14-26-44(50)45(38)49/h1-31H
InChIKeyKOIYBNLKLCXSKD-UHFFFAOYSA-N
MW653.86 g/mol
LogP8.27
Rot. Bonds5

About 13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-phenyl-1-aza-13-silapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-phenyl-1-aza-13-silapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (PubChem CID 177074538) has the molecular formula C46H31N3Si and a molecular weight of 653.86 g/mol. Its IUPAC name is 13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-phenyl-1-aza-13-silapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-phenyl-1-aza-13-silapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
PubChem CID177074538
Molecular FormulaC46H31N3Si
Molecular Weight653.86 g/mol
Exact Mass653.23
IUPAC Name13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-phenyl-1-aza-13-silapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESc1ccc(-c2cc(-c3ccc([Si]4(c5ccccc5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H31N3Si/c1-4-15-32(16-5-1)39-31-40(48-46(47-39)34-17-6-2-7-18-34)33-27-29-36(30-28-33)50(35-19-8-3-9-20-35)43-25-13-12-24-42(43)49-41-23-11-10-21-37(41)38-22-14-26-44(50)45(38)49/h1-31H
InChIKeyKOIYBNLKLCXSKD-UHFFFAOYSA-N
XLogP8.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.86
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-phenyl-1-aza-13-silapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-carbazol-9-yl-6-(13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-1,3,5-triazin-2-yl]-13,13-diphenyl-1-aza-13-silapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 177074523
13-phenyl-13-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 145273154
12-(3-phenylphenyl)-11-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385286
12-dibenzofuran-4-yl-11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]indolo[2,3-a]carbazole
CID 121385253
13-phenyl-13-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 145273129
5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15,18-diphenyl-5,15,18-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene;5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-15,18-diphenyl-5,15,18-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
CID 159556632
11-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 169036862
6,6-bis[3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]benzimidazolo[1,2-a][1,3]benzazasilole
CID 171449978
2'-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 146577084
5-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-10,10-dimethylbenzo[b][1,4]benzazasiline;5-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-10,10-diphenylbenzo[b][1,4]benzazasiline;10-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]phenothiazine 5,5-dioxide
CID 160515158
17-(2,6-diphenylpyrimidin-4-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 90307252
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 121386013

Frequently Asked Questions

What is the IUPAC name of 13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-phenyl-1-aza-13-silapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-phenyl-1-aza-13-silapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (CID 177074538) is 13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-phenyl-1-aza-13-silapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-phenyl-1-aza-13-silapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-phenyl-1-aza-13-silapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is c1ccc(-c2cc(-c3ccc([Si]4(c5ccccc5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-phenyl-1-aza-13-silapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The InChIKey is KOIYBNLKLCXSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3Si/c1-4-15-32(16-5-1)39-31-40(48-46(47-39)34-17-6-2-7-18-34)33-27-29-36(30-28-33)50(35-19-8-3-9-20-35)43-25-13-12-24-42(43)49-41-23-11-10-21-37(41)38-22-14-26-44(50)45(38)49/h1-31H.
What are the key properties of 13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-phenyl-1-aza-13-silapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-phenyl-1-aza-13-silapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene has a molecular weight of 653.86 g/mol, XLogP of 8.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-phenyl-1-aza-13-silapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 177074538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).