22-phenyl-8-[3-(4-phenylphenyl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),3,5,9,11,13,16,18,20-nonaene

C44H32N2 — CID 129301370

IUPAC22-phenyl-8-[3-(4-phenylphenyl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),3,5,9,11,13,16,18,20-nonaene
SMILESC1=CC2c3c(c4ccccc4n3-c3ccccc3)-c3ccccc3N(c3cccc(-c4ccc(-c5ccccc5)cc4)c3)C2C=C1
InChIInChI=1S/C44H32N2/c1-3-14-31(15-4-1)32-26-28-33(29-27-32)34-16-13-19-36(30-34)45-40-23-10-7-20-37(40)43-38-21-8-11-24-41(38)46(35-17-5-2-6-18-35)44(43)39-22-9-12-25-42(39)45/h1-30,39,42H
InChIKeyABVIWMMLIAVFGB-UHFFFAOYSA-N
MW588.75 g/mol
LogP11.36
Rot. Bonds4

About 22-phenyl-8-[3-(4-phenylphenyl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),3,5,9,11,13,16,18,20-nonaene

22-phenyl-8-[3-(4-phenylphenyl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),3,5,9,11,13,16,18,20-nonaene (PubChem CID 129301370) has the molecular formula C44H32N2 and a molecular weight of 588.75 g/mol. Its IUPAC name is 22-phenyl-8-[3-(4-phenylphenyl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),3,5,9,11,13,16,18,20-nonaene.

Molecular Properties

Compound Name22-phenyl-8-[3-(4-phenylphenyl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),3,5,9,11,13,16,18,20-nonaene
PubChem CID129301370
Molecular FormulaC44H32N2
Molecular Weight588.75 g/mol
Exact Mass588.26
IUPAC Name22-phenyl-8-[3-(4-phenylphenyl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),3,5,9,11,13,16,18,20-nonaene
SMILESC1=CC2c3c(c4ccccc4n3-c3ccccc3)-c3ccccc3N(c3cccc(-c4ccc(-c5ccccc5)cc4)c3)C2C=C1
InChIInChI=1S/C44H32N2/c1-3-14-31(15-4-1)32-26-28-33(29-27-32)34-16-13-19-36(30-34)45-40-23-10-7-20-37(40)43-38-21-8-11-24-41(38)46(35-17-5-2-6-18-35)44(43)39-22-9-12-25-42(39)45/h1-30,39,42H
InChIKeyABVIWMMLIAVFGB-UHFFFAOYSA-N
XLogP11.36
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 22-phenyl-8-[3-(4-phenylphenyl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),3,5,9,11,13,16,18,20-nonaene with MolForge

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Related Compounds

9-phenyl-3-[9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-yl]carbazole
CID 156557997
22-(5-methyl-5,6-dihydrophenanthren-9-yl)-8-(4-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),3,5,9,11,13,16,18,20-nonaene
CID 129301367
[3-[3-[2-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-(3-carbazol-9-ylphenyl)-4-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-(3,5-diphenylphenyl)methanone
CID 123415000
3-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 123217944
9-(3,5-diphenylphenyl)-4-[9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-4-yl]carbazole
CID 175616668
3-(9-phenyl-4b,8a-dihydrocarbazol-2-yl)-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-2-yl)-9-(3-phenylphenyl)carbazole;9-(3-phenylphenyl)-2-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;9-(3-phenylphenyl)-2-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;9-(3-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-2-yl]carbazole;9-(4-phenylphenyl)-2-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 165068663
9-(3-phenylphenyl)-3-[9-[4-(4-phenylphenyl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170079369
3-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 145339560
9-(4-phenylphenyl)-3-[9-[4-[3-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170269959
9-phenyl-2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazole
CID 144596228
5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile
CID 167280974
15,21-diphenyl-11-(3-phenylphenyl)-25-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),6,8,13,17,19(24),20,22,26-undecaene
CID 144969913

Frequently Asked Questions

What is the IUPAC name of 22-phenyl-8-[3-(4-phenylphenyl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),3,5,9,11,13,16,18,20-nonaene?
The IUPAC name of 22-phenyl-8-[3-(4-phenylphenyl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),3,5,9,11,13,16,18,20-nonaene (CID 129301370) is 22-phenyl-8-[3-(4-phenylphenyl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),3,5,9,11,13,16,18,20-nonaene.
What is the SMILES notation for 22-phenyl-8-[3-(4-phenylphenyl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),3,5,9,11,13,16,18,20-nonaene?
The canonical SMILES for 22-phenyl-8-[3-(4-phenylphenyl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),3,5,9,11,13,16,18,20-nonaene is C1=CC2c3c(c4ccccc4n3-c3ccccc3)-c3ccccc3N(c3cccc(-c4ccc(-c5ccccc5)cc4)c3)C2C=C1.
What is the InChIKey of 22-phenyl-8-[3-(4-phenylphenyl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),3,5,9,11,13,16,18,20-nonaene?
The InChIKey is ABVIWMMLIAVFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2/c1-3-14-31(15-4-1)32-26-28-33(29-27-32)34-16-13-19-36(30-34)45-40-23-10-7-20-37(40)43-38-21-8-11-24-41(38)46(35-17-5-2-6-18-35)44(43)39-22-9-12-25-42(39)45/h1-30,39,42H.
What are the key properties of 22-phenyl-8-[3-(4-phenylphenyl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),3,5,9,11,13,16,18,20-nonaene?
22-phenyl-8-[3-(4-phenylphenyl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),3,5,9,11,13,16,18,20-nonaene has a molecular weight of 588.75 g/mol, XLogP of 11.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 22-phenyl-8-[3-(4-phenylphenyl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),3,5,9,11,13,16,18,20-nonaene is sourced from PubChem (CID 129301370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).