N-[4-(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-9-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline

C58H38N2 — CID 140913706

IUPACN-[4-(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-9-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc(-n4c5ccccc5c5c6c7ccccc7ccc6c6ccccc6c54)cc3)cc2)cc1
InChIInChI=1S/C58H38N2/c1-2-13-39(14-3-1)40-25-30-44(31-26-40)59(45-32-27-43(28-33-45)49-23-12-17-41-15-4-6-18-48(41)49)46-34-36-47(37-35-46)60-55-24-11-10-22-54(55)57-56-50-19-7-5-16-42(50)29-38-52(56)51-20-8-9-21-53(51)58(57)60/h1-38H
InChIKeyBVVNOJQMLFKFQM-UHFFFAOYSA-N
MW762.96 g/mol
LogP16.20
Rot. Bonds6

About N-[4-(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-9-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline

N-[4-(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-9-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline (PubChem CID 140913706) has the molecular formula C58H38N2 and a molecular weight of 762.96 g/mol. Its IUPAC name is N-[4-(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-9-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline.

Molecular Properties

Compound NameN-[4-(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-9-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
PubChem CID140913706
Molecular FormulaC58H38N2
Molecular Weight762.96 g/mol
Exact Mass762.30
IUPAC NameN-[4-(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-9-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc(-n4c5ccccc5c5c6c7ccccc7ccc6c6ccccc6c54)cc3)cc2)cc1
InChIInChI=1S/C58H38N2/c1-2-13-39(14-3-1)40-25-30-44(31-26-40)59(45-32-27-43(28-33-45)49-23-12-17-41-15-4-6-18-48(41)49)46-34-36-47(37-35-46)60-55-24-11-10-22-54(55)57-56-50-19-7-5-16-42(50)29-38-52(56)51-20-8-9-21-53(51)58(57)60/h1-38H
InChIKeyBVVNOJQMLFKFQM-UHFFFAOYSA-N
XLogP16.20
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.96
LogP ≤ 516.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-(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-9-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline with MolForge

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Related Compounds

N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)aniline
CID 146578337
9-[4-(4,6-diphenyl-2-pyridinyl)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 140913921
N-[4-(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-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-4-phenylaniline
CID 140913685
N-[4-(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-9-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 140913945
12-(4-naphthalen-1-ylphenyl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 142481953
N-(4-carbazol-9-ylphenyl)-4-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]aniline
CID 146580365
4-(4-benzo[a]carbazol-11-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-N-phenylaniline;4-(4-benzo[a]carbazol-11-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline;4-phenyl-N-[4-[4-(5-phenylbenzo[a]carbazol-11-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline;N-phenyl-N-[4-[4-(5-phenylbenzo[a]carbazol-11-yl)phenyl]phenyl]-4-(4-phenylphenyl)aniline
CID 161282085
N-[4-[4-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 138467419
7-(4-benzo[a]carbazol-11-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-N-phenylnaphthalen-2-amine
CID 170363156
N-(4-carbazol-9-ylphenyl)-4-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)aniline;N-(4-carbazol-9-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline;N-(4-carbazol-9-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 157492697
N-(4-benzo[a]carbazol-11-ylphenyl)-2-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167038156
3-(4-phenylphenyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
CID 118361110

Frequently Asked Questions

What is the IUPAC name of N-[4-(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-9-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline?
The IUPAC name of N-[4-(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-9-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline (CID 140913706) is N-[4-(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-9-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline.
What is the SMILES notation for N-[4-(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-9-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline?
The canonical SMILES for N-[4-(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-9-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline is c1ccc(-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc(-n4c5ccccc5c5c6c7ccccc7ccc6c6ccccc6c54)cc3)cc2)cc1.
What is the InChIKey of N-[4-(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-9-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline?
The InChIKey is BVVNOJQMLFKFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2/c1-2-13-39(14-3-1)40-25-30-44(31-26-40)59(45-32-27-43(28-33-45)49-23-12-17-41-15-4-6-18-48(41)49)46-34-36-47(37-35-46)60-55-24-11-10-22-54(55)57-56-50-19-7-5-16-42(50)29-38-52(56)51-20-8-9-21-53(51)58(57)60/h1-38H.
What are the key properties of N-[4-(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-9-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline?
N-[4-(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-9-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline has a molecular weight of 762.96 g/mol, XLogP of 16.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(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-9-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline is sourced from PubChem (CID 140913706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).