4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline

C64H42N2 — CID 89341653

IUPAC4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4c(c3)c3cc5ccc6c(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)ccc7ccc(c5c76)c3n4-c3ccccc3)c2)cc1
InChIInChI=1S/C64H42N2/c1-6-16-43(17-7-1)49-38-50(44-18-8-2-9-19-44)40-51(39-49)47-31-37-61-59(41-47)60-42-48-30-35-57-56(34-28-46-29-36-58(63(48)62(46)57)64(60)66(61)54-24-14-5-15-25-54)45-26-32-55(33-27-45)65(52-20-10-3-11-21-52)53-22-12-4-13-23-53/h1-42H
InChIKeyGLOZFJWUSAWUCA-UHFFFAOYSA-N
MW839.05 g/mol
LogP17.82
Rot. Bonds8

About 4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline

4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline (PubChem CID 89341653) has the molecular formula C64H42N2 and a molecular weight of 839.05 g/mol. Its IUPAC name is 4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline
PubChem CID89341653
Molecular FormulaC64H42N2
Molecular Weight839.05 g/mol
Exact Mass838.33
IUPAC Name4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4c(c3)c3cc5ccc6c(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)ccc7ccc(c5c76)c3n4-c3ccccc3)c2)cc1
InChIInChI=1S/C64H42N2/c1-6-16-43(17-7-1)49-38-50(44-18-8-2-9-19-44)40-51(39-49)47-31-37-61-59(41-47)60-42-48-30-35-57-56(34-28-46-29-36-58(63(48)62(46)57)64(60)66(61)54-24-14-5-15-25-54)45-26-32-55(33-27-45)65(52-20-10-3-11-21-52)53-22-12-4-13-23-53/h1-42H
InChIKeyGLOZFJWUSAWUCA-UHFFFAOYSA-N
XLogP17.82
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.05
LogP ≤ 517.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline with MolForge

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Related Compounds

4-[7-(9,9-dimethylfluoren-3-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline
CID 160594444
4-phenyl-N-[4-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 89341685
N,4-diphenyl-N-[4-[3-(11-phenylbenzo[a]carbazol-8-yl)-5-(9-phenylcarbazol-3-yl)phenyl]phenyl]aniline
CID 121311168
N,3,5-triphenyl-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]aniline
CID 88554974
9,9-dimethyl-N-phenyl-N-[4-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl)phenyl]fluoren-2-amine
CID 89341684
4-[3-(2,3,4,5,6-pentadeuteriophenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline
CID 89341650
4-[3-(2,3,4,5,6-pentadeuteriophenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline
CID 89341595
N,N-diphenyl-7-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)dibenzothiophen-3-amine
CID 89341585
4-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-N,N-diphenylaniline;N-[4-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-[4-(5,8-diphenylbenzo[a]carbazol-11-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 161328307
N,4-diphenyl-N-[4-[7-(9-phenylcarbazol-3-yl)pyren-2-yl]phenyl]aniline
CID 90164565
4-phenyl-N-(4-phenylphenyl)-N-[4-(3,8,11,12-tetraphenylindolo[2,3-a]carbazol-5-yl)phenyl]aniline
CID 90126284
N-[4-(3,5-diphenylphenyl)phenyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline
CID 70808563

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline (CID 89341653) is 4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline is c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4c(c3)c3cc5ccc6c(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)ccc7ccc(c5c76)c3n4-c3ccccc3)c2)cc1.
What is the InChIKey of 4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline?
The InChIKey is GLOZFJWUSAWUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N2/c1-6-16-43(17-7-1)49-38-50(44-18-8-2-9-19-44)40-51(39-49)47-31-37-61-59(41-47)60-42-48-30-35-57-56(34-28-46-29-36-58(63(48)62(46)57)64(60)66(61)54-24-14-5-15-25-54)45-26-32-55(33-27-45)65(52-20-10-3-11-21-52)53-22-12-4-13-23-53/h1-42H.
What are the key properties of 4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline?
4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline has a molecular weight of 839.05 g/mol, XLogP of 17.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline is sourced from PubChem (CID 89341653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).