14-(4,6-diphenylpyrimidin-2-yl)-21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C50H37N3 — CID 67472191

IUPAC14-(4,6-diphenylpyrimidin-2-yl)-21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2N(c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c2cc3c(cc21)-c1ccccc1C3(c1ccccc1)c1ccccc1
InChIInChI=1S/C50H37N3/c1-49(2)41-29-17-18-30-46(41)53(48-51-44(34-19-7-3-8-20-34)33-45(52-48)35-21-9-4-10-22-35)47-32-42-39(31-43(47)49)38-27-15-16-28-40(38)50(42,36-23-11-5-12-24-36)37-25-13-6-14-26-37/h3-33H,1-2H3
InChIKeyVLHDQXIPRKRYAD-UHFFFAOYSA-N
MW679.87 g/mol
LogP12.28
Rot. Bonds5

About 14-(4,6-diphenylpyrimidin-2-yl)-21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

14-(4,6-diphenylpyrimidin-2-yl)-21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 67472191) has the molecular formula C50H37N3 and a molecular weight of 679.87 g/mol. Its IUPAC name is 14-(4,6-diphenylpyrimidin-2-yl)-21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

Compound Name14-(4,6-diphenylpyrimidin-2-yl)-21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
PubChem CID67472191
Molecular FormulaC50H37N3
Molecular Weight679.87 g/mol
Exact Mass679.30
IUPAC Name14-(4,6-diphenylpyrimidin-2-yl)-21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2N(c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c2cc3c(cc21)-c1ccccc1C3(c1ccccc1)c1ccccc1
InChIInChI=1S/C50H37N3/c1-49(2)41-29-17-18-30-46(41)53(48-51-44(34-19-7-3-8-20-34)33-45(52-48)35-21-9-4-10-22-35)47-32-42-39(31-43(47)49)38-27-15-16-28-40(38)50(42,36-23-11-5-12-24-36)37-25-13-6-14-26-37/h3-33H,1-2H3
InChIKeyVLHDQXIPRKRYAD-UHFFFAOYSA-N
XLogP12.28
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.87
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 14-(4,6-diphenylpyrimidin-2-yl)-21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene with MolForge

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Related Compounds

10-[2-(9,9-dimethylacridin-10-yl)-6-phenylpyrimidin-4-yl]-9,9-dimethylacridine
CID 59399668
21-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10,14,14-tetramethyl-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 67472159
2-[4-(9,9-dimethyl-3-phenylfluoren-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine;4-[4-(9,9-dimethyl-3-phenylfluoren-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-(3,9,9-triphenylfluoren-2-yl)phenyl]-1,3,5-triazine
CID 160861810
2-[2-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 146367918
9-(3-bromophenyl)-10-(4,6-diphenylpyrimidin-2-yl)-9-phenylacridine
CID 118232016
2,4-diphenyl-6-[4-(2,9,9-triphenylfluoren-3-yl)phenyl]pyrimidine
CID 137413883
10,10,21,21-tetramethyl-14-(2'-phenyl-9,9'-spirobi[fluorene]-4-yl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 129258966
21,21-dimethyl-14-phenylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,10'-anthracene]-9'-one
CID 71249599
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12',12',14',14'-tetramethyl-5'-phenylspiro[fluorene-9,7'-naphtho[2,3-b]acridine]
CID 71249576
18-(9,9-dimethyl-10-phenylacridin-2-yl)-10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 118227857
2-[4-[2-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146367748
14-(9,9-dimethyl-7-phenylfluoren-2-yl)-10,10,21,21-tetramethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 130439455

Frequently Asked Questions

What is the IUPAC name of 14-(4,6-diphenylpyrimidin-2-yl)-21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The IUPAC name of 14-(4,6-diphenylpyrimidin-2-yl)-21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 67472191) is 14-(4,6-diphenylpyrimidin-2-yl)-21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.
What is the SMILES notation for 14-(4,6-diphenylpyrimidin-2-yl)-21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The canonical SMILES for 14-(4,6-diphenylpyrimidin-2-yl)-21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is CC1(C)c2ccccc2N(c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c2cc3c(cc21)-c1ccccc1C3(c1ccccc1)c1ccccc1.
What is the InChIKey of 14-(4,6-diphenylpyrimidin-2-yl)-21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The InChIKey is VLHDQXIPRKRYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37N3/c1-49(2)41-29-17-18-30-46(41)53(48-51-44(34-19-7-3-8-20-34)33-45(52-48)35-21-9-4-10-22-35)47-32-42-39(31-43(47)49)38-27-15-16-28-40(38)50(42,36-23-11-5-12-24-36)37-25-13-6-14-26-37/h3-33H,1-2H3.
What are the key properties of 14-(4,6-diphenylpyrimidin-2-yl)-21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
14-(4,6-diphenylpyrimidin-2-yl)-21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 679.87 g/mol, XLogP of 12.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4,6-diphenylpyrimidin-2-yl)-21,21-dimethyl-10,10-diphenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 67472191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).