5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-14,14-dimethyl-8-methylidene-N,N-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-amine

C53H43N3 — CID 89065451

IUPAC5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-14,14-dimethyl-8-methylidene-N,N-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-amine
SMILESC=C1c2cc(-c3ccc(N(C4=CCCC=C4)c4ccccc4)cc3)ccc2N2c3ccccc3C(C)(C)c3cc(N(c4ccccc4)c4ccccc4)cc1c32
InChIInChI=1S/C53H43N3/c1-37-46-34-39(38-28-31-44(32-29-38)54(40-18-8-4-9-19-40)41-20-10-5-11-21-41)30-33-50(46)56-51-27-17-16-26-48(51)53(2,3)49-36-45(35-47(37)52(49)56)55(42-22-12-6-13-23-42)43-24-14-7-15-25-43/h4,6-10,12-36H,1,5,11H2,2-3H3
InChIKeyVNTFBCHLYCQTGT-UHFFFAOYSA-N
MW721.95 g/mol
LogP14.68
Rot. Bonds7

About 5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-14,14-dimethyl-8-methylidene-N,N-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-amine

5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-14,14-dimethyl-8-methylidene-N,N-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-amine (PubChem CID 89065451) has the molecular formula C53H43N3 and a molecular weight of 721.95 g/mol. Its IUPAC name is 5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-14,14-dimethyl-8-methylidene-N,N-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-amine.

Molecular Properties

Compound Name5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-14,14-dimethyl-8-methylidene-N,N-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-amine
PubChem CID89065451
Molecular FormulaC53H43N3
Molecular Weight721.95 g/mol
Exact Mass721.35
IUPAC Name5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-14,14-dimethyl-8-methylidene-N,N-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-amine
SMILESC=C1c2cc(-c3ccc(N(C4=CCCC=C4)c4ccccc4)cc3)ccc2N2c3ccccc3C(C)(C)c3cc(N(c4ccccc4)c4ccccc4)cc1c32
InChIInChI=1S/C53H43N3/c1-37-46-34-39(38-28-31-44(32-29-38)54(40-18-8-4-9-19-40)41-20-10-5-11-21-41)30-33-50(46)56-51-27-17-16-26-48(51)53(2,3)49-36-45(35-47(37)52(49)56)55(42-22-12-6-13-23-42)43-24-14-7-15-25-43/h4,6-10,12-36H,1,5,11H2,2-3H3
InChIKeyVNTFBCHLYCQTGT-UHFFFAOYSA-N
XLogP14.68
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.95
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-14,14-dimethyl-8-methylidene-N,N-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-amine with MolForge

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Related Compounds

N-cyclohexa-1,5-dien-1-yl-4-[13,13-dimethyl-10-[4-(N-phenylanilino)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl]-N-phenylaniline
CID 70886323
8,8,14,14-tetramethyl-22-methylidene-N-phenyl-N-(4-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine
CID 89065349
5-[4-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)amino]phenyl]-8,8,14,14-tetramethyl-N,N-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-amine
CID 90779509
N-cyclohexa-1,5-dien-1-yl-4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]-N-phenylaniline
CID 139394363
N-cyclohexa-1,5-dien-1-yl-N-[4-[17-[4-(N-(3,5-dimethylphenyl)anilino)phenyl]-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-yl]phenyl]-3,5-dimethylaniline
CID 70885493
9,9-dimethyl-N-(4-phenylphenyl)-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]fluoren-2-amine
CID 58489858
N-cyclohexa-1,5-dien-1-yl-4-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-10-yl)-N-phenylaniline
CID 170265538
4,4,10,10-tetramethyl-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-N-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine
CID 90201421
4-(9,9-dimethyl-10-phenylacridin-3-yl)-N,N-diphenylaniline
CID 121258967
4-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-bis(9,9-dimethylfluoren-2-yl)-2-(9-naphthalen-1-ylcarbazol-3-yl)-1-N-phenylbenzene-1,4-diamine
CID 87174608
8,8,14,14-tetramethyl-N-(4-methylphenyl)-N-(4-phenylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
CID 70892954
N-[4-(9,9-dimethyl-10-phenylacridin-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 58489884

Frequently Asked Questions

What is the IUPAC name of 5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-14,14-dimethyl-8-methylidene-N,N-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-amine?
The IUPAC name of 5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-14,14-dimethyl-8-methylidene-N,N-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-amine (CID 89065451) is 5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-14,14-dimethyl-8-methylidene-N,N-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-amine.
What is the SMILES notation for 5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-14,14-dimethyl-8-methylidene-N,N-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-amine?
The canonical SMILES for 5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-14,14-dimethyl-8-methylidene-N,N-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-amine is C=C1c2cc(-c3ccc(N(C4=CCCC=C4)c4ccccc4)cc3)ccc2N2c3ccccc3C(C)(C)c3cc(N(c4ccccc4)c4ccccc4)cc1c32.
What is the InChIKey of 5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-14,14-dimethyl-8-methylidene-N,N-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-amine?
The InChIKey is VNTFBCHLYCQTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H43N3/c1-37-46-34-39(38-28-31-44(32-29-38)54(40-18-8-4-9-19-40)41-20-10-5-11-21-41)30-33-50(46)56-51-27-17-16-26-48(51)53(2,3)49-36-45(35-47(37)52(49)56)55(42-22-12-6-13-23-42)43-24-14-7-15-25-43/h4,6-10,12-36H,1,5,11H2,2-3H3.
What are the key properties of 5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-14,14-dimethyl-8-methylidene-N,N-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-amine?
5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-14,14-dimethyl-8-methylidene-N,N-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-amine has a molecular weight of 721.95 g/mol, XLogP of 14.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-14,14-dimethyl-8-methylidene-N,N-diphenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-11-amine is sourced from PubChem (CID 89065451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).