16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene

C47H33N3 — CID 134510012

IUPAC16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene
SMILESCC1(C)c2ccccc2-c2c3c1cccc3cc1c2c2ccccc2n1-c1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C47H33N3/c1-47(2)37-24-11-9-22-35(37)45-43-32(19-14-25-38(43)47)28-42-44(45)36-23-10-12-26-41(36)50(42)34-21-13-20-33(27-34)46-48-39(30-15-5-3-6-16-30)29-40(49-46)31-17-7-4-8-18-31/h3-29H,1-2H3
InChIKeyHPHGMPXKMBEOFO-UHFFFAOYSA-N
MW639.80 g/mol
LogP12.03
Rot. Bonds4

About 16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene

16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene (PubChem CID 134510012) has the molecular formula C47H33N3 and a molecular weight of 639.80 g/mol. Its IUPAC name is 16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene.

Molecular Properties

Compound Name16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene
PubChem CID134510012
Molecular FormulaC47H33N3
Molecular Weight639.80 g/mol
Exact Mass639.27
IUPAC Name16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene
SMILESCC1(C)c2ccccc2-c2c3c1cccc3cc1c2c2ccccc2n1-c1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C47H33N3/c1-47(2)37-24-11-9-22-35(37)45-43-32(19-14-25-38(43)47)28-42-44(45)36-23-10-12-26-41(36)50(42)34-21-13-20-33(27-34)46-48-39(30-15-5-3-6-16-30)29-40(49-46)31-17-7-4-8-18-31/h3-29H,1-2H3
InChIKeyHPHGMPXKMBEOFO-UHFFFAOYSA-N
XLogP12.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.80
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene with MolForge

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Related Compounds

16-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene
CID 134509965
9-[3-[2,6-bis[3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]pyrimidin-4-yl]phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126630761
22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
CID 134510068
16-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene
CID 134509925
9-[3-[6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 135298296
9-[3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]phenyl]carbazole
CID 67678509
22-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
CID 134510065
8,8-dimethyl-16-[4-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylpyrimidin-2-yl]-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene
CID 134517160
16-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene
CID 134510011
12,12-dimethyl-5-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]indeno[1,2-c]carbazole
CID 169014734
N-[4-(8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaen-16-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 134510005
9-[3-[6-(11,11-dimethylbenzo[a]fluoren-6-yl)-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 165152124

Frequently Asked Questions

What is the IUPAC name of 16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene?
The IUPAC name of 16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene (CID 134510012) is 16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene.
What is the SMILES notation for 16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene?
The canonical SMILES for 16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene is CC1(C)c2ccccc2-c2c3c1cccc3cc1c2c2ccccc2n1-c1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.
What is the InChIKey of 16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene?
The InChIKey is HPHGMPXKMBEOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N3/c1-47(2)37-24-11-9-22-35(37)45-43-32(19-14-25-38(43)47)28-42-44(45)36-23-10-12-26-41(36)50(42)34-21-13-20-33(27-34)46-48-39(30-15-5-3-6-16-30)29-40(49-46)31-17-7-4-8-18-31/h3-29H,1-2H3.
What are the key properties of 16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene?
16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene has a molecular weight of 639.80 g/mol, XLogP of 12.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene is sourced from PubChem (CID 134510012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).