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

C47H36N2 — CID 129301367

IUPAC22-(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
SMILESCC1CC=Cc2c(-n3c4c(c5ccccc53)-c3ccccc3N(c3ccc(-c5ccccc5)cc3)C3C=CC=CC43)cc3ccccc3c21
InChIInChI=1S/C47H36N2/c1-31-14-13-22-39-44(30-34-17-5-6-18-36(34)45(31)39)49-42-24-11-8-20-38(42)46-37-19-7-10-23-41(37)48(43-25-12-9-21-40(43)47(46)49)35-28-26-33(27-29-35)32-15-3-2-4-16-32/h2-13,15-31,40,43H,14H2,1H3
InChIKeyKGJYHMDHCYRMIY-UHFFFAOYSA-N
MW628.82 g/mol
LogP12.37
Rot. Bonds3

About 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

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 (PubChem CID 129301367) has the molecular formula C47H36N2 and a molecular weight of 628.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name22-(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
PubChem CID129301367
Molecular FormulaC47H36N2
Molecular Weight628.82 g/mol
Exact Mass628.29
IUPAC Name22-(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
SMILESCC1CC=Cc2c(-n3c4c(c5ccccc53)-c3ccccc3N(c3ccc(-c5ccccc5)cc3)C3C=CC=CC43)cc3ccccc3c21
InChIInChI=1S/C47H36N2/c1-31-14-13-22-39-44(30-34-17-5-6-18-36(34)45(31)39)49-42-24-11-8-20-38(42)46-37-19-7-10-23-41(37)48(43-25-12-9-21-40(43)47(46)49)35-28-26-33(27-29-35)32-15-3-2-4-16-32/h2-13,15-31,40,43H,14H2,1H3
InChIKeyKGJYHMDHCYRMIY-UHFFFAOYSA-N
XLogP12.37
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
12-[3-(10-methyl-5-phenyl-4a,9,10,12b-tetrahydroindolo[3,2-b]carbazol-11-yl)-5-phenylphenyl]-11-phenylindolo[2,3-a]carbazole
CID 170206685
4-(4-carbazol-9-ylphenyl)-N-[4-(4-methyl-3,4,4b,8a-tetrahydrocarbazol-9-yl)phenyl]-N-phenylaniline
CID 129311772
9-(3,5-diphenylphenyl)-4-[9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-4-yl]carbazole
CID 175616668
9-phenyl-3-[9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-yl]carbazole
CID 156557997
9-naphthalen-2-yl-14-[4-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,15,17,19-octaene
CID 167246643
7-(4-phenylphenyl)-3-(3,4,5,6-tetrahydrophenanthren-9-yl)-7a,11a-dihydrobenzo[c]carbazole
CID 130351173
6-methyl-5-(2-methylphenyl)-9-(4-naphthalen-2-ylphenyl)-4a,9a-dihydrocarbazole
CID 142551610
9-(3-phenylphenyl)-3-[9-[4-(4-phenylphenyl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170079369
18-[4-[8-methyl-9-(3-naphthalen-2-yl-5-phenylphenyl)-7,8-dihydrocarbazol-3-yl]phenyl]-10-phenyl-14-azapentacyclo[19.3.1.02,7.08,13.015,20]pentacosa-1(24),3,5,8(13),9,11,15(20),16,18,21(25),22-undecaene
CID 121355649
9-(4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazole
CID 138743723
3-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 123217944

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC=Cc2c(-n3c4c(c5ccccc53)-c3ccccc3N(c3ccc(-c5ccccc5)cc3)C3C=CC=CC43)cc3ccccc3c21.
What is the InChIKey of 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?
The InChIKey is KGJYHMDHCYRMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N2/c1-31-14-13-22-39-44(30-34-17-5-6-18-36(34)45(31)39)49-42-24-11-8-20-38(42)46-37-19-7-10-23-41(37)48(43-25-12-9-21-40(43)47(46)49)35-28-26-33(27-29-35)32-15-3-2-4-16-32/h2-13,15-31,40,43H,14H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 628.82 g/mol, XLogP of 12.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129301367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).