22-[3-(3,6-diphenyl-2-pyridinyl)phenyl]-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

C46H34N2 — CID 129254778

IUPAC22-[3-(3,6-diphenyl-2-pyridinyl)phenyl]-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2c(n(-c3cccc(-c4nc(-c5ccccc5)ccc4-c4ccccc4)c3)c3ccccc23)-c2ccccc21
InChIInChI=1S/C46H34N2/c1-46(2)39-25-12-9-22-36(39)43-38-24-11-14-27-42(38)48(45(43)37-23-10-13-26-40(37)46)34-21-15-20-33(30-34)44-35(31-16-5-3-6-17-31)28-29-41(47-44)32-18-7-4-8-19-32/h3-30H,1-2H3
InChIKeyHTTQDRVHCFMNLB-UHFFFAOYSA-N
MW614.79 g/mol
LogP12.00
Rot. Bonds4

About 22-[3-(3,6-diphenyl-2-pyridinyl)phenyl]-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

22-[3-(3,6-diphenyl-2-pyridinyl)phenyl]-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 129254778) has the molecular formula C46H34N2 and a molecular weight of 614.79 g/mol. Its IUPAC name is 22-[3-(3,6-diphenyl-2-pyridinyl)phenyl]-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

Compound Name22-[3-(3,6-diphenyl-2-pyridinyl)phenyl]-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
PubChem CID129254778
Molecular FormulaC46H34N2
Molecular Weight614.79 g/mol
Exact Mass614.27
IUPAC Name22-[3-(3,6-diphenyl-2-pyridinyl)phenyl]-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2c(n(-c3cccc(-c4nc(-c5ccccc5)ccc4-c4ccccc4)c3)c3ccccc23)-c2ccccc21
InChIInChI=1S/C46H34N2/c1-46(2)39-25-12-9-22-36(39)43-38-24-11-14-27-42(38)48(45(43)37-23-10-13-26-40(37)46)34-21-15-20-33(30-34)44-35(31-16-5-3-6-17-31)28-29-41(47-44)32-18-7-4-8-19-32/h3-30H,1-2H3
InChIKeyHTTQDRVHCFMNLB-UHFFFAOYSA-N
XLogP12.00
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 22-[3-(3,6-diphenyl-2-pyridinyl)phenyl]-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene with MolForge

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Related Compounds

9-[3-[6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 135298296
6-(9,9-dimethylfluoren-2-yl)-2-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-3-phenylpyridine
CID 58881124
11,11-dimethyl-5-[3-(2,3,7-triphenylpyrido[3,4-b]pyrazin-5-yl)phenyl]indeno[1,2-b]carbazole
CID 134578883
9-[3-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
CID 144649974
9-[3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]phenyl]carbazole
CID 67678509
5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-2-phenanthridin-6-ylindeno[2,1-b]carbazole
CID 121337578
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
22-(9,9-dimethylfluoren-2-yl)-8-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 129254682
5-[3-(9,9-dimethyl-5-phenylfluoren-4-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 138714663
6-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]phenanthridine
CID 121337153
12,12-dimethyl-5-[3-(2-phenylquinazolin-4-yl)phenyl]indeno[1,2-c]carbazole
CID 139422523
2-(9,9-dimethylfluoren-2-yl)-3-(1,2-diphenylindol-3-yl)-1-[4-(4-phenylphenyl)phenyl]indole
CID 129085606

Frequently Asked Questions

What is the IUPAC name of 22-[3-(3,6-diphenyl-2-pyridinyl)phenyl]-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
The IUPAC name of 22-[3-(3,6-diphenyl-2-pyridinyl)phenyl]-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 129254778) is 22-[3-(3,6-diphenyl-2-pyridinyl)phenyl]-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.
What is the SMILES notation for 22-[3-(3,6-diphenyl-2-pyridinyl)phenyl]-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
The canonical SMILES for 22-[3-(3,6-diphenyl-2-pyridinyl)phenyl]-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is CC1(C)c2ccccc2-c2c(n(-c3cccc(-c4nc(-c5ccccc5)ccc4-c4ccccc4)c3)c3ccccc23)-c2ccccc21.
What is the InChIKey of 22-[3-(3,6-diphenyl-2-pyridinyl)phenyl]-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
The InChIKey is HTTQDRVHCFMNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2/c1-46(2)39-25-12-9-22-36(39)43-38-24-11-14-27-42(38)48(45(43)37-23-10-13-26-40(37)46)34-21-15-20-33(30-34)44-35(31-16-5-3-6-17-31)28-29-41(47-44)32-18-7-4-8-19-32/h3-30H,1-2H3.
What are the key properties of 22-[3-(3,6-diphenyl-2-pyridinyl)phenyl]-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
22-[3-(3,6-diphenyl-2-pyridinyl)phenyl]-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 614.79 g/mol, XLogP of 12.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[3-(3,6-diphenyl-2-pyridinyl)phenyl]-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 129254778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).