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

C57H45N3 — CID 70886323

IUPACN-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
SMILESCC1(C)c2ccccc2-n2c3ccc(-c4ccc(N(C5=CCCC=C5)c5ccccc5)cc4)cc3c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc1c32
InChIInChI=1S/C57H45N3/c1-57(2)52-25-15-16-26-55(52)60-54-36-31-42(40-27-32-48(33-28-40)58(44-17-7-3-8-18-44)45-19-9-4-10-20-45)37-50(54)51-38-43(39-53(57)56(51)60)41-29-34-49(35-30-41)59(46-21-11-5-12-22-46)47-23-13-6-14-24-47/h3,5-9,11-39H,4,10H2,1-2H3
InChIKeyWYANNFJYDIKQOP-UHFFFAOYSA-N
MW772.01 g/mol
LogP15.60
Rot. Bonds8

About 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

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 (PubChem CID 70886323) has the molecular formula C57H45N3 and a molecular weight of 772.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID70886323
Molecular FormulaC57H45N3
Molecular Weight772.01 g/mol
Exact Mass771.36
IUPAC NameN-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
SMILESCC1(C)c2ccccc2-n2c3ccc(-c4ccc(N(C5=CCCC=C5)c5ccccc5)cc4)cc3c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc1c32
InChIInChI=1S/C57H45N3/c1-57(2)52-25-15-16-26-55(52)60-54-36-31-42(40-27-32-48(33-28-40)58(44-17-7-3-8-18-44)45-19-9-4-10-20-45)37-50(54)51-38-43(39-53(57)56(51)60)41-29-34-49(35-30-41)59(46-21-11-5-12-22-46)47-23-13-6-14-24-47/h3,5-9,11-39H,4,10H2,1-2H3
InChIKeyWYANNFJYDIKQOP-UHFFFAOYSA-N
XLogP15.60
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.01
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
13,13-dimethyl-N,N-diphenyl-5-[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-10-amine
CID 70893229
4-N,4-N-bis(13,13-dimethyl-10-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)-1-N,1-N-diphenylbenzene-1,4-diamine
CID 89211308
5-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-1-N,3-N-diphenyl-1-N,3-N-bis(6-phenylnaphthalen-2-yl)benzene-1,3-diamine
CID 88873421
N-cyclohexa-1,5-dien-1-yl-4-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-10-yl)-N-phenylaniline
CID 170265538
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
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
N,N-diphenyl-4-(8,8,14,14-tetramethyl-17-phenyl-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)aniline
CID 70886158
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
N-[4-(13,13-dimethyl-17-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-10-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121445353
13,13-dimethyl-N-(3-naphthalen-2-ylphenyl)-N,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-amine
CID 70886014
4-N-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-10-yl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 71036435

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-n2c3ccc(-c4ccc(N(C5=CCCC=C5)c5ccccc5)cc4)cc3c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc1c32.
What is the InChIKey of 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?
The InChIKey is WYANNFJYDIKQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H45N3/c1-57(2)52-25-15-16-26-55(52)60-54-36-31-42(40-27-32-48(33-28-40)58(44-17-7-3-8-18-44)45-19-9-4-10-20-45)37-50(54)51-38-43(39-53(57)56(51)60)41-29-34-49(35-30-41)59(46-21-11-5-12-22-46)47-23-13-6-14-24-47/h3,5-9,11-39H,4,10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 772.01 g/mol, XLogP of 15.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70886323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).