N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-yl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline

C50H35N3 — CID 167262278

IUPACN-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-yl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
SMILESC1=CC(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)n3c5ccccc5c5c6ccccc6n4c53)cc2)CC=C1c1ccccc1
InChIInChI=1S/C50H35N3/c1-3-11-34(12-4-1)36-19-26-40(27-20-36)51(41-28-21-37(22-29-41)35-13-5-2-6-14-35)42-30-23-38(24-31-42)39-25-32-47-48(33-39)53-46-18-10-8-16-44(46)49-43-15-7-9-17-45(43)52(47)50(49)53/h1-28,30-33,41H,29H2
InChIKeyXWPMHEWNLBANRN-UHFFFAOYSA-N
MW677.85 g/mol
LogP12.97
Rot. Bonds6

About N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-yl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline

N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-yl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline (PubChem CID 167262278) has the molecular formula C50H35N3 and a molecular weight of 677.85 g/mol. Its IUPAC name is N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-yl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline.

Molecular Properties

Compound NameN-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-yl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
PubChem CID167262278
Molecular FormulaC50H35N3
Molecular Weight677.85 g/mol
Exact Mass677.28
IUPAC NameN-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-yl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
SMILESC1=CC(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)n3c5ccccc5c5c6ccccc6n4c53)cc2)CC=C1c1ccccc1
InChIInChI=1S/C50H35N3/c1-3-11-34(12-4-1)36-19-26-40(27-20-36)51(41-28-21-37(22-29-41)35-13-5-2-6-14-35)42-30-23-38(24-31-42)39-25-32-47-48(33-39)53-46-18-10-8-16-44(46)49-43-15-7-9-17-45(43)52(47)50(49)53/h1-28,30-33,41H,29H2
InChIKeyXWPMHEWNLBANRN-UHFFFAOYSA-N
XLogP12.97
TPSA12.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.85
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-yl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline with MolForge

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Related Compounds

N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 138569576
4-(5-carbazol-9-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]aniline
CID 167211262
N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)dibenzofuran-2-amine
CID 170250079
5-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)-2-[4-phenyl-2-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]aniline
CID 139322280
N-[4-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)naphthalen-1-amine
CID 135299557
11-dibenzofuran-3-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)benzo[a]carbazol-2-amine
CID 146186880
N-[4-[3-[4-(N-dibenzofuran-2-ylanilino)phenyl]-5-phenylphenyl]cyclohexa-2,4-dien-1-yl]-N,9-diphenylcarbazol-3-amine
CID 90207063
4-phenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 170026537
N-(4-phenylphenyl)-N-[4-(4-triphenylen-1-ylphenyl)cyclohexa-2,4-dien-1-yl]phenanthren-9-amine
CID 153357645
N-(4-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)-N-(4-dibenzofuran-4-ylphenyl)-4-phenylaniline
CID 134171841
9,9-dimethyl-2-N,2-N-diphenyl-7-N-(4-phenylcyclohexa-2,4-dien-1-yl)-7-N-(4-phenylphenyl)fluorene-2,7-diamine
CID 167250657
N-(4-naphthalen-2-ylcyclohexa-2,4-dien-1-yl)-N,11-diphenylbenzo[a]carbazol-3-amine
CID 167157236

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-yl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline?
The IUPAC name of N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-yl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline (CID 167262278) is N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-yl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline.
What is the SMILES notation for N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-yl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline?
The canonical SMILES for N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-yl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline is C1=CC(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4c(c3)n3c5ccccc5c5c6ccccc6n4c53)cc2)CC=C1c1ccccc1.
What is the InChIKey of N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-yl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline?
The InChIKey is XWPMHEWNLBANRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3/c1-3-11-34(12-4-1)36-19-26-40(27-20-36)51(41-28-21-37(22-29-41)35-13-5-2-6-14-35)42-30-23-38(24-31-42)39-25-32-47-48(33-39)53-46-18-10-8-16-44(46)49-43-15-7-9-17-45(43)52(47)50(49)53/h1-28,30-33,41H,29H2.
What are the key properties of N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-yl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline?
N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-yl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline has a molecular weight of 677.85 g/mol, XLogP of 12.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-yl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline is sourced from PubChem (CID 167262278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).