20-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene

C46H28N6 — CID 140820559

IUPAC20-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
SMILES[C-]#[N+]c1ccccc1-c1nc(-c2ccccc2)cc(-c2ccc(-n3c4ncccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)cc2)n1
InChIInChI=1S/C46H28N6/c1-47-38-20-10-8-17-36(38)45-49-39(30-13-4-2-5-14-30)29-40(50-45)31-22-24-33(25-23-31)52-44-34(35-19-12-28-48-46(35)52)26-27-42-43(44)37-18-9-11-21-41(37)51(42)32-15-6-3-7-16-32/h2-29H
InChIKeyMMKKJVSHOSVNPJ-UHFFFAOYSA-N
MW664.77 g/mol
LogP11.62
Rot. Bonds5

About 20-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene

20-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene (PubChem CID 140820559) has the molecular formula C46H28N6 and a molecular weight of 664.77 g/mol. Its IUPAC name is 20-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name20-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
PubChem CID140820559
Molecular FormulaC46H28N6
Molecular Weight664.77 g/mol
Exact Mass664.24
IUPAC Name20-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
SMILES[C-]#[N+]c1ccccc1-c1nc(-c2ccccc2)cc(-c2ccc(-n3c4ncccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)cc2)n1
InChIInChI=1S/C46H28N6/c1-47-38-20-10-8-17-36(38)45-49-39(30-13-4-2-5-14-30)29-40(50-45)31-22-24-33(25-23-31)52-44-34(35-19-12-28-48-46(35)52)26-27-42-43(44)37-18-9-11-21-41(37)51(42)32-15-6-3-7-16-32/h2-29H
InChIKeyMMKKJVSHOSVNPJ-UHFFFAOYSA-N
XLogP11.62
TPSA52.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 20-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene with MolForge

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Related Compounds

3,6-di(carbazol-9-yl)-9-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole
CID 140779726
20-[3-[4-(3-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 140820509
6-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-4-yl]-9-phenylpyrido[2,3-b]indole;6-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-9-phenylpyrido[2,3-b]indole
CID 157443985
9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole
CID 140779474
6-[9-(2,6-diphenyl-4-pyridinyl)carbazol-4-yl]-9-phenylpyrido[2,3-b]indole
CID 129221841
12-phenyl-5-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]indolo[3,2-c]carbazole
CID 139496601
9-[4-[4-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 140779758
7-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-1-yl]-9-phenylpyrido[2,3-b]indole
CID 118587665
5-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 139497018
12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-(4-isocyanophenyl)indolo[3,2-c]carbazole
CID 140820513
6-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-2-yl]-9-phenylpyrido[2,3-b]indole
CID 118587515
7-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylpyrido[2,3-b]indole
CID 129221910

Frequently Asked Questions

What is the IUPAC name of 20-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?
The IUPAC name of 20-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene (CID 140820559) is 20-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene.
What is the SMILES notation for 20-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?
The canonical SMILES for 20-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene is [C-]#[N+]c1ccccc1-c1nc(-c2ccccc2)cc(-c2ccc(-n3c4ncccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)cc2)n1.
What is the InChIKey of 20-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?
The InChIKey is MMKKJVSHOSVNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N6/c1-47-38-20-10-8-17-36(38)45-49-39(30-13-4-2-5-14-30)29-40(50-45)31-22-24-33(25-23-31)52-44-34(35-19-12-28-48-46(35)52)26-27-42-43(44)37-18-9-11-21-41(37)51(42)32-15-6-3-7-16-32/h2-29H.
What are the key properties of 20-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?
20-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene has a molecular weight of 664.77 g/mol, XLogP of 11.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene is sourced from PubChem (CID 140820559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).