4-naphthalen-1-yl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylaniline

C46H29NOS — CID 167132675

IUPAC4-naphthalen-1-yl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylaniline
SMILESc1ccc(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc(-c3cc4c5ccccc5oc4c4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C46H29NOS/c1-2-13-33(14-3-1)47(34-25-21-31(22-26-34)37-18-10-12-30-11-4-5-15-36(30)37)35-27-23-32(24-28-35)40-29-41-38-16-6-8-19-42(38)48-45(41)44-39-17-7-9-20-43(39)49-46(40)44/h1-29H
InChIKeyOMRNTJYAGJPCNF-UHFFFAOYSA-N
MW643.81 g/mol
LogP13.91
Rot. Bonds5

About 4-naphthalen-1-yl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylaniline

4-naphthalen-1-yl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylaniline (PubChem CID 167132675) has the molecular formula C46H29NOS and a molecular weight of 643.81 g/mol. Its IUPAC name is 4-naphthalen-1-yl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylaniline.

Molecular Properties

Compound Name4-naphthalen-1-yl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylaniline
PubChem CID167132675
Molecular FormulaC46H29NOS
Molecular Weight643.81 g/mol
Exact Mass643.20
IUPAC Name4-naphthalen-1-yl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylaniline
SMILESc1ccc(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc(-c3cc4c5ccccc5oc4c4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C46H29NOS/c1-2-13-33(14-3-1)47(34-25-21-31(22-26-34)37-18-10-12-30-11-4-5-15-36(30)37)35-27-23-32(24-28-35)40-29-41-38-16-6-8-19-42(38)48-45(41)44-39-17-7-9-20-43(39)49-46(40)44/h1-29H
InChIKeyOMRNTJYAGJPCNF-UHFFFAOYSA-N
XLogP13.91
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.81
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-naphthalen-1-yl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylaniline with MolForge

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Related Compounds

N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 167132636
N-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 167132517
N-naphthalen-1-yl-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
CID 167132581
N-(4-naphthalen-1-ylphenyl)-N-naphtho[2,1-b][1]benzothiol-6-yldibenzofuran-4-amine
CID 170040287
9,10-dinaphthalen-2-yl-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-N,N-diphenylanthracen-2-amine
CID 167132731
2-(3,5-diphenylphenyl)-4-naphthalen-1-yl-6-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)pyridine
CID 167132645
N-(4-dibenzofuran-4-ylphenyl)-4-naphthalen-1-yl-N-phenylaniline
CID 162494606
9,9-dimethyl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 167132696
N-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-amine
CID 170929891
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyldibenzofuran-4-yl)phenyl]aniline
CID 140919340
N-(4-dibenzofuran-4-ylphenyl)-N-[3-(4-phenylphenyl)phenyl]phenanthren-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)phenanthren-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-[3-(4-phenylphenyl)phenyl]phenanthren-2-amine
CID 161255866
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)dibenzofuran-3-amine
CID 168767493

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-1-yl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylaniline?
The IUPAC name of 4-naphthalen-1-yl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylaniline (CID 167132675) is 4-naphthalen-1-yl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylaniline.
What is the SMILES notation for 4-naphthalen-1-yl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylaniline?
The canonical SMILES for 4-naphthalen-1-yl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylaniline is c1ccc(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc(-c3cc4c5ccccc5oc4c4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of 4-naphthalen-1-yl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylaniline?
The InChIKey is OMRNTJYAGJPCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NOS/c1-2-13-33(14-3-1)47(34-25-21-31(22-26-34)37-18-10-12-30-11-4-5-15-36(30)37)35-27-23-32(24-28-35)40-29-41-38-16-6-8-19-42(38)48-45(41)44-39-17-7-9-20-43(39)49-46(40)44/h1-29H.
What are the key properties of 4-naphthalen-1-yl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylaniline?
4-naphthalen-1-yl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylaniline has a molecular weight of 643.81 g/mol, XLogP of 13.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yl-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-phenylaniline is sourced from PubChem (CID 167132675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).