9-(4-cyclohexa-1,5-dien-1-ylphenyl)-19-(4-phenylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

C48H33N — CID 166703086

IUPAC9-(4-cyclohexa-1,5-dien-1-ylphenyl)-19-(4-phenylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESC1=CC(c2ccc(-n3c4ccccc4c4c5c6ccccc6c(-c6ccc(-c7ccccc7)cc6)cc5c5ccccc5c43)cc2)=CCC1
InChIInChI=1S/C48H33N/c1-3-13-32(14-4-1)34-23-25-36(26-24-34)43-31-44-39-18-8-10-20-41(39)48-47(46(44)40-19-9-7-17-38(40)43)42-21-11-12-22-45(42)49(48)37-29-27-35(28-30-37)33-15-5-2-6-16-33/h1,3-5,7-31H,2,6H2
InChIKeyCZNJRNYWJYHHNW-UHFFFAOYSA-N
MW623.80 g/mol
LogP13.31
Rot. Bonds4

About 9-(4-cyclohexa-1,5-dien-1-ylphenyl)-19-(4-phenylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

9-(4-cyclohexa-1,5-dien-1-ylphenyl)-19-(4-phenylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 166703086) has the molecular formula C48H33N and a molecular weight of 623.80 g/mol. Its IUPAC name is 9-(4-cyclohexa-1,5-dien-1-ylphenyl)-19-(4-phenylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

Compound Name9-(4-cyclohexa-1,5-dien-1-ylphenyl)-19-(4-phenylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
PubChem CID166703086
Molecular FormulaC48H33N
Molecular Weight623.80 g/mol
Exact Mass623.26
IUPAC Name9-(4-cyclohexa-1,5-dien-1-ylphenyl)-19-(4-phenylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESC1=CC(c2ccc(-n3c4ccccc4c4c5c6ccccc6c(-c6ccc(-c7ccccc7)cc6)cc5c5ccccc5c43)cc2)=CCC1
InChIInChI=1S/C48H33N/c1-3-13-32(14-4-1)34-23-25-36(26-24-34)43-31-44-39-18-8-10-20-41(39)48-47(46(44)40-19-9-7-17-38(40)43)42-21-11-12-22-45(42)49(48)37-29-27-35(28-30-37)33-15-5-2-6-16-33/h1,3-5,7-31H,2,6H2
InChIKeyCZNJRNYWJYHHNW-UHFFFAOYSA-N
XLogP13.31
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.80
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

19-phenyl-9-[4-[4-(4-phenylphenyl)phenyl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 140913695
2-cyclohexa-1,3-dien-1-yl-N-[4-[9-(4-cyclohexa-1,5-dien-1-ylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-19-yl]phenyl]-N-(4-phenylphenyl)aniline
CID 166702925
19-phenyl-9-(4-triphenylen-2-ylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162805
12-(4-cyclohexa-1,5-dien-1-ylphenyl)-11-phenylindolo[2,3-a]carbazole
CID 146390187
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylcarbazole
CID 130456805
19-dibenzofuran-2-yl-9-(4-phenylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135163206
9-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 177063273
9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 140913818
9-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;ethane
CID 177063272
9-[4-(3,5-diphenylcyclohexa-1,3-dien-1-yl)phenyl]-19-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162830
9-[3-(4-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-19-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 166702950
9-phenyl-19-[4-[4-phenyl-6-(4-phenylphenyl)-2H-pyridin-1-id-2-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 145280498

Frequently Asked Questions

What is the IUPAC name of 9-(4-cyclohexa-1,5-dien-1-ylphenyl)-19-(4-phenylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The IUPAC name of 9-(4-cyclohexa-1,5-dien-1-ylphenyl)-19-(4-phenylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (CID 166703086) is 9-(4-cyclohexa-1,5-dien-1-ylphenyl)-19-(4-phenylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.
What is the SMILES notation for 9-(4-cyclohexa-1,5-dien-1-ylphenyl)-19-(4-phenylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The canonical SMILES for 9-(4-cyclohexa-1,5-dien-1-ylphenyl)-19-(4-phenylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is C1=CC(c2ccc(-n3c4ccccc4c4c5c6ccccc6c(-c6ccc(-c7ccccc7)cc6)cc5c5ccccc5c43)cc2)=CCC1.
What is the InChIKey of 9-(4-cyclohexa-1,5-dien-1-ylphenyl)-19-(4-phenylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The InChIKey is CZNJRNYWJYHHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N/c1-3-13-32(14-4-1)34-23-25-36(26-24-34)43-31-44-39-18-8-10-20-41(39)48-47(46(44)40-19-9-7-17-38(40)43)42-21-11-12-22-45(42)49(48)37-29-27-35(28-30-37)33-15-5-2-6-16-33/h1,3-5,7-31H,2,6H2.
What are the key properties of 9-(4-cyclohexa-1,5-dien-1-ylphenyl)-19-(4-phenylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-19-(4-phenylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 623.80 g/mol, XLogP of 13.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-cyclohexa-1,5-dien-1-ylphenyl)-19-(4-phenylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 166703086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).