N-cyclohexa-1,3-dien-1-yl-4-[4-(10-cyclohexa-1,5-dien-1-yl-12-methyl-10,30-diazaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4(9),7,13,15,17,19,21,23(28),24,26-dodecaen-30-yl)phenyl]-N-phenylaniline

C59H47N3 — CID 163625511

IUPACN-cyclohexa-1,3-dien-1-yl-4-[4-(10-cyclohexa-1,5-dien-1-yl-12-methyl-10,30-diazaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4(9),7,13,15,17,19,21,23(28),24,26-dodecaen-30-yl)phenyl]-N-phenylaniline
SMILESCC12C=CC=C3c4ccccc4-c4cccc5c4c(c(n5-c4ccc(-c5ccc(N(C6=CC=CCC6)c6ccccc6)cc5)cc4)-c4c5c(n(C6=CCCC=C6)c41)C=CCC5)C32
InChIInChI=1S/C59H47N3/c1-59-38-16-27-49-47-24-12-11-23-46(47)48-26-15-29-52-53(48)55(56(49)59)57(54-50-25-13-14-28-51(50)62(58(54)59)43-21-9-4-10-22-43)61(52)45-36-32-40(33-37-45)39-30-34-44(35-31-39)60(41-17-5-2-6-18-41)42-19-7-3-8-20-42/h2-3,5-7,9,11-12,14-19,21-24,26-38,56H,4,8,10,13,20,25H2,1H3
InChIKeyHRQVSWPQQQIHDE-UHFFFAOYSA-N
MW798.05 g/mol
LogP15.28
Rot. Bonds6

About N-cyclohexa-1,3-dien-1-yl-4-[4-(10-cyclohexa-1,5-dien-1-yl-12-methyl-10,30-diazaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4(9),7,13,15,17,19,21,23(28),24,26-dodecaen-30-yl)phenyl]-N-phenylaniline

N-cyclohexa-1,3-dien-1-yl-4-[4-(10-cyclohexa-1,5-dien-1-yl-12-methyl-10,30-diazaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4(9),7,13,15,17,19,21,23(28),24,26-dodecaen-30-yl)phenyl]-N-phenylaniline (PubChem CID 163625511) has the molecular formula C59H47N3 and a molecular weight of 798.05 g/mol. Its IUPAC name is N-cyclohexa-1,3-dien-1-yl-4-[4-(10-cyclohexa-1,5-dien-1-yl-12-methyl-10,30-diazaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4(9),7,13,15,17,19,21,23(28),24,26-dodecaen-30-yl)phenyl]-N-phenylaniline.

Molecular Properties

Compound NameN-cyclohexa-1,3-dien-1-yl-4-[4-(10-cyclohexa-1,5-dien-1-yl-12-methyl-10,30-diazaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4(9),7,13,15,17,19,21,23(28),24,26-dodecaen-30-yl)phenyl]-N-phenylaniline
PubChem CID163625511
Molecular FormulaC59H47N3
Molecular Weight798.05 g/mol
Exact Mass797.38
IUPAC NameN-cyclohexa-1,3-dien-1-yl-4-[4-(10-cyclohexa-1,5-dien-1-yl-12-methyl-10,30-diazaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4(9),7,13,15,17,19,21,23(28),24,26-dodecaen-30-yl)phenyl]-N-phenylaniline
SMILESCC12C=CC=C3c4ccccc4-c4cccc5c4c(c(n5-c4ccc(-c5ccc(N(C6=CC=CCC6)c6ccccc6)cc5)cc4)-c4c5c(n(C6=CCCC=C6)c41)C=CCC5)C32
InChIInChI=1S/C59H47N3/c1-59-38-16-27-49-47-24-12-11-23-46(47)48-26-15-29-52-53(48)55(56(49)59)57(54-50-25-13-14-28-51(50)62(58(54)59)43-21-9-4-10-22-43)61(52)45-36-32-40(33-37-45)39-30-34-44(35-31-39)60(41-17-5-2-6-18-41)42-19-7-3-8-20-42/h2-3,5-7,9,11-12,14-19,21-24,26-38,56H,4,8,10,13,20,25H2,1H3
InChIKeyHRQVSWPQQQIHDE-UHFFFAOYSA-N
XLogP15.28
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.05
LogP ≤ 515.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-cyclohexa-1,3-dien-1-yl-4-[4-(10-cyclohexa-1,5-dien-1-yl-12-methyl-10,30-diazaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4(9),7,13,15,17,19,21,23(28),24,26-dodecaen-30-yl)phenyl]-N-phenylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9,9-dimethyl-N-[4-(9-phenyl-5,6-dihydrocarbazol-3-yl)phenyl]-N-(3-phenylphenyl)-1,9a-dihydrofluoren-2-amine
CID 167280862
N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-1,5-dien-1-yl-4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]aniline
CID 67121499
4-N-(9-cyclohexa-1,5-dien-1-yl-5,6-dihydrocarbazol-3-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 143216545
N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-(10-phenylanthracen-9-yl)aniline
CID 143438550
N-cyclohexa-1,3-dien-1-yl-N,9-diphenyl-5-(9-phenyl-7,8-dihydrocarbazol-2-yl)carbazol-3-amine
CID 144831039
N-cyclohexa-1,3-dien-1-yl-N-[4-(2-phenylindol-1-yl)cyclohexa-2,4-dien-1-yl]-4-[4-(N-[4-(2-phenylindol-1-yl)phenyl]anilino)phenyl]aniline
CID 137428152
N-[4-[4-(3,4-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 129311526
N-[4-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]naphthalen-1-yl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 118503357
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
N-cyclohexa-1,3-dien-1-yl-4-methyl-3-[3-[2-methyl-5-(N-phenylanilino)phenyl]-2-phenylphenyl]-N-phenylaniline
CID 144565283
7a-methyl-7-(9-phenylcarbazol-3-yl)-N-(2-phenylphenyl)-N-(4-phenylphenyl)-4,8-dihydro-3H-benzo[c]carbazol-5-amine
CID 145362184
7-(3,4-dihydrocarbazol-9-yl)-9,9-dimethyl-N,N-bis(4-phenylphenyl)fluoren-2-amine
CID 170245027

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,3-dien-1-yl-4-[4-(10-cyclohexa-1,5-dien-1-yl-12-methyl-10,30-diazaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4(9),7,13,15,17,19,21,23(28),24,26-dodecaen-30-yl)phenyl]-N-phenylaniline?
The IUPAC name of N-cyclohexa-1,3-dien-1-yl-4-[4-(10-cyclohexa-1,5-dien-1-yl-12-methyl-10,30-diazaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4(9),7,13,15,17,19,21,23(28),24,26-dodecaen-30-yl)phenyl]-N-phenylaniline (CID 163625511) is N-cyclohexa-1,3-dien-1-yl-4-[4-(10-cyclohexa-1,5-dien-1-yl-12-methyl-10,30-diazaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4(9),7,13,15,17,19,21,23(28),24,26-dodecaen-30-yl)phenyl]-N-phenylaniline.
What is the SMILES notation for N-cyclohexa-1,3-dien-1-yl-4-[4-(10-cyclohexa-1,5-dien-1-yl-12-methyl-10,30-diazaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4(9),7,13,15,17,19,21,23(28),24,26-dodecaen-30-yl)phenyl]-N-phenylaniline?
The canonical SMILES for N-cyclohexa-1,3-dien-1-yl-4-[4-(10-cyclohexa-1,5-dien-1-yl-12-methyl-10,30-diazaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4(9),7,13,15,17,19,21,23(28),24,26-dodecaen-30-yl)phenyl]-N-phenylaniline is CC12C=CC=C3c4ccccc4-c4cccc5c4c(c(n5-c4ccc(-c5ccc(N(C6=CC=CCC6)c6ccccc6)cc5)cc4)-c4c5c(n(C6=CCCC=C6)c41)C=CCC5)C32.
What is the InChIKey of N-cyclohexa-1,3-dien-1-yl-4-[4-(10-cyclohexa-1,5-dien-1-yl-12-methyl-10,30-diazaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4(9),7,13,15,17,19,21,23(28),24,26-dodecaen-30-yl)phenyl]-N-phenylaniline?
The InChIKey is HRQVSWPQQQIHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H47N3/c1-59-38-16-27-49-47-24-12-11-23-46(47)48-26-15-29-52-53(48)55(56(49)59)57(54-50-25-13-14-28-51(50)62(58(54)59)43-21-9-4-10-22-43)61(52)45-36-32-40(33-37-45)39-30-34-44(35-31-39)60(41-17-5-2-6-18-41)42-19-7-3-8-20-42/h2-3,5-7,9,11-12,14-19,21-24,26-38,56H,4,8,10,13,20,25H2,1H3.
What are the key properties of N-cyclohexa-1,3-dien-1-yl-4-[4-(10-cyclohexa-1,5-dien-1-yl-12-methyl-10,30-diazaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4(9),7,13,15,17,19,21,23(28),24,26-dodecaen-30-yl)phenyl]-N-phenylaniline?
N-cyclohexa-1,3-dien-1-yl-4-[4-(10-cyclohexa-1,5-dien-1-yl-12-methyl-10,30-diazaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4(9),7,13,15,17,19,21,23(28),24,26-dodecaen-30-yl)phenyl]-N-phenylaniline has a molecular weight of 798.05 g/mol, XLogP of 15.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,3-dien-1-yl-4-[4-(10-cyclohexa-1,5-dien-1-yl-12-methyl-10,30-diazaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4(9),7,13,15,17,19,21,23(28),24,26-dodecaen-30-yl)phenyl]-N-phenylaniline is sourced from PubChem (CID 163625511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).