N-naphthalen-2-yl-N-(9,9'-spirobi[fluorene]-2-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine

C53H31NOS — CID 158952368

IUPACN-naphthalen-2-yl-N-(9,9'-spirobi[fluorene]-2-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N(c3ccc4ccccc4c3)c3cc4oc5ccccc5c4c4sc5ccccc5c34)cc21
InChIInChI=1S/C53H31NOS/c1-2-14-33-29-34(26-25-32(33)13-1)54(46-31-48-51(40-18-6-11-23-47(40)55-48)52-50(46)41-19-7-12-24-49(41)56-52)35-27-28-39-38-17-5-10-22-44(38)53(45(39)30-35)42-20-8-3-15-36(42)37-16-4-9-21-43(37)53/h1-31H
InChIKeyPKCIVFWIICJOMU-UHFFFAOYSA-N
MW729.90 g/mol
LogP14.92
Rot. Bonds3

About N-naphthalen-2-yl-N-(9,9'-spirobi[fluorene]-2-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine

N-naphthalen-2-yl-N-(9,9'-spirobi[fluorene]-2-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine (PubChem CID 158952368) has the molecular formula C53H31NOS and a molecular weight of 729.90 g/mol. Its IUPAC name is N-naphthalen-2-yl-N-(9,9'-spirobi[fluorene]-2-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine.

Molecular Properties

Compound NameN-naphthalen-2-yl-N-(9,9'-spirobi[fluorene]-2-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine
PubChem CID158952368
Molecular FormulaC53H31NOS
Molecular Weight729.90 g/mol
Exact Mass729.21
IUPAC NameN-naphthalen-2-yl-N-(9,9'-spirobi[fluorene]-2-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N(c3ccc4ccccc4c3)c3cc4oc5ccccc5c4c4sc5ccccc5c34)cc21
InChIInChI=1S/C53H31NOS/c1-2-14-33-29-34(26-25-32(33)13-1)54(46-31-48-51(40-18-6-11-23-47(40)55-48)52-50(46)41-19-7-12-24-49(41)56-52)35-27-28-39-38-17-5-10-22-44(38)53(45(39)30-35)42-20-8-3-15-36(42)37-16-4-9-21-43(37)53/h1-31H
InChIKeyPKCIVFWIICJOMU-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-2-yl-N-(9,9'-spirobi[fluorene]-2-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine with MolForge

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Related Compounds

N-naphthalen-2-yl-N-[4-(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)phenyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine
CID 170929822
N-dibenzofuran-3-yl-N-(4-naphthalen-1-ylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine
CID 158009046
N-naphthalen-2-yl-1-phenanthren-1-yl-N-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-2-amine
CID 177280746
N-(7-naphthalen-1-ylnaphthalen-2-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-1-amine
CID 176588194
N-dibenzofuran-1-yl-N-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-1-amine
CID 138716831
N-(4-dibenzofuran-2-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 158172410
2-N'-dibenzofuran-2-yl-4-N-naphthalen-2-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915341
N,N-bis(2-dibenzofuran-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 176583359
N-(2-dibenzothiophen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-amine
CID 176583430
N-naphthalen-2-yl-6-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[1,2-b][1]benzofuran-5-amine
CID 169280862
N-(2-dibenzofuran-1-ylphenyl)-N-naphthalen-2-yl-9,9'-spirobi[fluorene]-4-amine
CID 176583314
N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-3-amine
CID 177113965

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-2-yl-N-(9,9'-spirobi[fluorene]-2-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine?
The IUPAC name of N-naphthalen-2-yl-N-(9,9'-spirobi[fluorene]-2-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine (CID 158952368) is N-naphthalen-2-yl-N-(9,9'-spirobi[fluorene]-2-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine.
What is the SMILES notation for N-naphthalen-2-yl-N-(9,9'-spirobi[fluorene]-2-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine?
The canonical SMILES for N-naphthalen-2-yl-N-(9,9'-spirobi[fluorene]-2-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N(c3ccc4ccccc4c3)c3cc4oc5ccccc5c4c4sc5ccccc5c34)cc21.
What is the InChIKey of N-naphthalen-2-yl-N-(9,9'-spirobi[fluorene]-2-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine?
The InChIKey is PKCIVFWIICJOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31NOS/c1-2-14-33-29-34(26-25-32(33)13-1)54(46-31-48-51(40-18-6-11-23-47(40)55-48)52-50(46)41-19-7-12-24-49(41)56-52)35-27-28-39-38-17-5-10-22-44(38)53(45(39)30-35)42-20-8-3-15-36(42)37-16-4-9-21-43(37)53/h1-31H.
What are the key properties of N-naphthalen-2-yl-N-(9,9'-spirobi[fluorene]-2-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine?
N-naphthalen-2-yl-N-(9,9'-spirobi[fluorene]-2-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-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-2-yl-N-(9,9'-spirobi[fluorene]-2-yl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine is sourced from PubChem (CID 158952368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).