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

C66H48N2 — CID 166702925

IUPAC2-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
SMILESC1=CCCC(c2ccccc2N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cc4c5ccccc5c5c(c6ccccc6n5-c5ccc(C6=CCCC=C6)cc5)c4c4ccccc34)cc2)=C1
InChIInChI=1S/C66H48N2/c1-4-18-45(19-5-1)47-32-38-51(39-33-47)67(62-30-16-14-24-54(62)49-22-8-3-9-23-49)52-42-36-50(37-43-52)60-44-61-56-26-11-13-28-58(56)66-65(64(61)57-27-12-10-25-55(57)60)59-29-15-17-31-63(59)68(66)53-40-34-48(35-41-53)46-20-6-2-7-21-46/h1,3-6,8,10-22,24-44H,2,7,9,23H2
InChIKeyALVRIXQMLAMBKS-UHFFFAOYSA-N
MW869.12 g/mol
LogP18.51
Rot. Bonds8

About 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

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 (PubChem CID 166702925) has the molecular formula C66H48N2 and a molecular weight of 869.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID166702925
Molecular FormulaC66H48N2
Molecular Weight869.12 g/mol
Exact Mass868.38
IUPAC Name2-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
SMILESC1=CCCC(c2ccccc2N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cc4c5ccccc5c5c(c6ccccc6n5-c5ccc(C6=CCCC=C6)cc5)c4c4ccccc34)cc2)=C1
InChIInChI=1S/C66H48N2/c1-4-18-45(19-5-1)47-32-38-51(39-33-47)67(62-30-16-14-24-54(62)49-22-8-3-9-23-49)52-42-36-50(37-43-52)60-44-61-56-26-11-13-28-58(56)66-65(64(61)57-27-12-10-25-55(57)60)59-29-15-17-31-63(59)68(66)53-40-34-48(35-41-53)46-20-6-2-7-21-46/h1,3-6,8,10-22,24-44H,2,7,9,23H2
InChIKeyALVRIXQMLAMBKS-UHFFFAOYSA-N
XLogP18.51
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.12
LogP ≤ 518.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
N-[2-cyclohexa-1,3-dien-1-yl-4-[4-(4-cyclohexa-1,5-dien-1-yl-N-(4-phenylphenyl)anilino)-3-phenylphenyl]phenyl]-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-phenylcyclohexa-1,3-dien-5-yn-1-amine
CID 170244953
9,9-dimethyl-N-[4-(9-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-dodecaen-19-yl)phenyl]-N-(3-phenylphenyl)-7,8-dihydrofluoren-2-amine
CID 135163157
4-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)-N-[4-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline
CID 154935369
N-(2-cyclohexa-1,3-dien-1-ylphenyl)-N-naphtho[2,1-b][1]benzofuran-10-yl-9-phenylcarbazol-1-amine
CID 170034449
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylcarbazole
CID 130456805
12-(4-cyclohexa-1,5-dien-1-ylphenyl)-11-phenylindolo[2,3-a]carbazole
CID 146390187
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CCCC(c2ccccc2N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cc4c5ccccc5c5c(c6ccccc6n5-c5ccc(C6=CCCC=C6)cc5)c4c4ccccc34)cc2)=C1.
What is the InChIKey of 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?
The InChIKey is ALVRIXQMLAMBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48N2/c1-4-18-45(19-5-1)47-32-38-51(39-33-47)67(62-30-16-14-24-54(62)49-22-8-3-9-23-49)52-42-36-50(37-43-52)60-44-61-56-26-11-13-28-58(56)66-65(64(61)57-27-12-10-25-55(57)60)59-29-15-17-31-63(59)68(66)53-40-34-48(35-41-53)46-20-6-2-7-21-46/h1,3-6,8,10-22,24-44H,2,7,9,23H2.
What are the key properties of 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?
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 has a molecular weight of 869.12 g/mol, XLogP of 18.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166702925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).