4-(4-naphthalen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-7-yl)-N,N-diphenylaniline

C46H29NO2 — CID 170536400

IUPAC4-(4-naphthalen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-7-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc5ccccc5c4)c4c3oc3ccc5oc6ccccc6c5c34)cc2)cc1
InChIInChI=1S/C46H29NO2/c1-3-13-34(14-4-1)47(35-15-5-2-6-16-35)36-23-21-31(22-24-36)38-26-25-37(33-20-19-30-11-7-8-12-32(30)29-33)44-45-42(49-46(38)44)28-27-41-43(45)39-17-9-10-18-40(39)48-41/h1-29H
InChIKeyXXDSMZGXBDUXDI-UHFFFAOYSA-N
MW627.74 g/mol
LogP13.44
Rot. Bonds5

About 4-(4-naphthalen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-7-yl)-N,N-diphenylaniline

4-(4-naphthalen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-7-yl)-N,N-diphenylaniline (PubChem CID 170536400) has the molecular formula C46H29NO2 and a molecular weight of 627.74 g/mol. Its IUPAC name is 4-(4-naphthalen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-7-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name4-(4-naphthalen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-7-yl)-N,N-diphenylaniline
PubChem CID170536400
Molecular FormulaC46H29NO2
Molecular Weight627.74 g/mol
Exact Mass627.22
IUPAC Name4-(4-naphthalen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-7-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc5ccccc5c4)c4c3oc3ccc5oc6ccccc6c5c34)cc2)cc1
InChIInChI=1S/C46H29NO2/c1-3-13-34(14-4-1)47(35-15-5-2-6-16-35)36-23-21-31(22-24-36)38-26-25-37(33-20-19-30-11-7-8-12-32(30)29-33)44-45-42(49-46(38)44)28-27-41-43(45)39-17-9-10-18-40(39)48-41/h1-29H
InChIKeyXXDSMZGXBDUXDI-UHFFFAOYSA-N
XLogP13.44
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.74
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(4-naphthalen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-7-yl)-N,N-diphenylaniline with MolForge

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Related Compounds

N-[4-(4-naphthalen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-7-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 170535752
N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-2-amine
CID 176820471
4-naphthalen-2-yl-N-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069342
N-phenyl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-2-amine
CID 176820436
N-(4-naphthalen-2-ylphenyl)-3-[3-(4-naphthalen-1-yl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]anilino)phenyl]-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]aniline
CID 167086919
9-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)-N-phenyldibenzofuran-2-amine
CID 166055376
N-[4-(4-phenyldibenzofuran-1-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine
CID 176821352
N-(4-dibenzofuran-1-ylphenyl)-N-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]-4-phenylaniline
CID 166566303
N-[4-(2-naphthalen-2-yldibenzofuran-3-yl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline
CID 135277270
N-(4-dibenzofuran-1-ylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-phenylaniline
CID 166565631
N-(4-dibenzofuran-1-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-4-[4-(3-naphthalen-2-ylphenyl)phenyl]aniline
CID 166566033
4-(4-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 58510830

Frequently Asked Questions

What is the IUPAC name of 4-(4-naphthalen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-7-yl)-N,N-diphenylaniline?
The IUPAC name of 4-(4-naphthalen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-7-yl)-N,N-diphenylaniline (CID 170536400) is 4-(4-naphthalen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-7-yl)-N,N-diphenylaniline.
What is the SMILES notation for 4-(4-naphthalen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-7-yl)-N,N-diphenylaniline?
The canonical SMILES for 4-(4-naphthalen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-7-yl)-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc5ccccc5c4)c4c3oc3ccc5oc6ccccc6c5c34)cc2)cc1.
What is the InChIKey of 4-(4-naphthalen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-7-yl)-N,N-diphenylaniline?
The InChIKey is XXDSMZGXBDUXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NO2/c1-3-13-34(14-4-1)47(35-15-5-2-6-16-35)36-23-21-31(22-24-36)38-26-25-37(33-20-19-30-11-7-8-12-32(30)29-33)44-45-42(49-46(38)44)28-27-41-43(45)39-17-9-10-18-40(39)48-41/h1-29H.
What are the key properties of 4-(4-naphthalen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-7-yl)-N,N-diphenylaniline?
4-(4-naphthalen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-7-yl)-N,N-diphenylaniline has a molecular weight of 627.74 g/mol, XLogP of 13.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-naphthalen-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-7-yl)-N,N-diphenylaniline is sourced from PubChem (CID 170536400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).