N-naphthalen-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)-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-amine

C53H31NOS — CID 159999879

IUPACN-naphthalen-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)-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-amine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(N(c3cccc4ccccc34)c3cc4c5ccccc5sc4c4c3oc3ccccc34)cccc21
InChIInChI=1S/C53H31NOS/c1-2-17-33-32(15-1)16-13-27-44(33)54(46-31-39-36-20-7-12-30-48(36)56-52(39)50-38-22-6-11-29-47(38)55-51(46)50)45-28-14-26-43-49(45)37-21-5-10-25-42(37)53(43)40-23-8-3-18-34(40)35-19-4-9-24-41(35)53/h1-31H
InChIKeyVNYISLSJHKPALX-UHFFFAOYSA-N
MW729.90 g/mol
LogP14.92
Rot. Bonds3

About N-naphthalen-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)-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-amine

N-naphthalen-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)-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-amine (PubChem CID 159999879) has the molecular formula C53H31NOS and a molecular weight of 729.90 g/mol. Its IUPAC name is N-naphthalen-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)-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-amine.

Molecular Properties

Compound NameN-naphthalen-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)-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-amine
PubChem CID159999879
Molecular FormulaC53H31NOS
Molecular Weight729.90 g/mol
Exact Mass729.21
IUPAC NameN-naphthalen-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)-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-amine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(N(c3cccc4ccccc34)c3cc4c5ccccc5sc4c4c3oc3ccccc34)cccc21
InChIInChI=1S/C53H31NOS/c1-2-17-33-32(15-1)16-13-27-44(33)54(46-31-39-36-20-7-12-30-48(36)56-52(39)50-38-22-6-11-29-47(38)55-51(46)50)45-28-14-26-43-49(45)37-21-5-10-25-42(37)53(43)40-23-8-3-18-34(40)35-19-4-9-24-41(35)53/h1-31H
InChIKeyVNYISLSJHKPALX-UHFFFAOYSA-N
XLogP14.92
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.90
LogP ≤ 514.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-naphthalen-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)-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-amine 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

N-naphthalen-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-amine
CID 158027045
N-(2-naphthalen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 172544718
N,N-di(dibenzothiophen-4-yl)-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-amine
CID 157195028
2-N'-dibenzofuran-4-yl-4-N-naphthalen-1-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine;2-N'-dibenzothiophen-2-yl-4-N-naphthalen-1-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine;4-N-dibenzothiophen-2-yl-2-N'-naphthalen-1-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 161223026
N-(2-dibenzofuran-1-ylphenyl)-N-(2-dibenzothiophen-1-ylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 176583131
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[2,1-b][1]benzofuran-6-amine
CID 171444554
N-dibenzothiophen-4-yl-N-(9,9'-spirobi[fluorene]-4-yl)naphtho[2,1-b][1]benzothiol-6-amine
CID 171444444
N-(4-naphthalen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 172544666
3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine
CID 167230322
N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 170421476
N,N-bis(4-phenylphenyl)-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-amine
CID 161198393
N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]-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-amine
CID 159533603

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)-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-amine?
The IUPAC name of N-naphthalen-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)-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-amine (CID 159999879) is N-naphthalen-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)-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-amine.
What is the SMILES notation for N-naphthalen-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)-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-amine?
The canonical SMILES for N-naphthalen-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)-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-amine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(N(c3cccc4ccccc34)c3cc4c5ccccc5sc4c4c3oc3ccccc34)cccc21.
What is the InChIKey of N-naphthalen-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)-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-amine?
The InChIKey is VNYISLSJHKPALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31NOS/c1-2-17-33-32(15-1)16-13-27-44(33)54(46-31-39-36-20-7-12-30-48(36)56-52(39)50-38-22-6-11-29-47(38)55-51(46)50)45-28-14-26-43-49(45)37-21-5-10-25-42(37)53(43)40-23-8-3-18-34(40)35-19-4-9-24-41(35)53/h1-31H.
What are the key properties of N-naphthalen-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)-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-amine?
N-naphthalen-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)-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-amine has a molecular weight of 729.90 g/mol, XLogP of 14.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)-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-amine is sourced from PubChem (CID 159999879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).