N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine

C51H31NOS — CID 164794868

IUPACN-naphtho[2,3-b][1]benzothiol-3-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine
SMILESc1ccc(N(c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2cccc4cccc-3c24)c2ccc3c(c2)sc2cc4ccccc4cc23)cc1
InChIInChI=1S/C51H31NOS/c1-2-16-35(17-3-1)52(37-25-27-39-41-28-33-12-4-5-13-34(33)29-48(41)54-49(39)31-37)36-24-26-38-40-18-10-14-32-15-11-21-44(50(32)40)51(45(38)30-36)42-19-6-8-22-46(42)53-47-23-9-7-20-43(47)51/h1-31H
InChIKeyWTYIGTUYVZXEDC-UHFFFAOYSA-N
MW705.88 g/mol
LogP14.30
Rot. Bonds3

About N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine

N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine (PubChem CID 164794868) has the molecular formula C51H31NOS and a molecular weight of 705.88 g/mol. Its IUPAC name is N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine.

Molecular Properties

Compound NameN-naphtho[2,3-b][1]benzothiol-3-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine
PubChem CID164794868
Molecular FormulaC51H31NOS
Molecular Weight705.88 g/mol
Exact Mass705.21
IUPAC NameN-naphtho[2,3-b][1]benzothiol-3-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine
SMILESc1ccc(N(c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2cccc4cccc-3c24)c2ccc3c(c2)sc2cc4ccccc4cc23)cc1
InChIInChI=1S/C51H31NOS/c1-2-16-35(17-3-1)52(37-25-27-39-41-28-33-12-4-5-13-34(33)29-48(41)54-49(39)31-37)36-24-26-38-40-18-10-14-32-15-11-21-44(50(32)40)51(45(38)30-36)42-19-6-8-22-46(42)53-47-23-9-7-20-43(47)51/h1-31H
InChIKeyWTYIGTUYVZXEDC-UHFFFAOYSA-N
XLogP14.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.88
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-naphtho[2,3-b][1]benzothiol-3-yl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-amine
CID 169305220
N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine
CID 164794694
N,N-diphenylspiro[benzo[a]phenalene-7,9'-fluorene]-9-amine
CID 146361908
9-dibenzothiophen-2-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-2'-ylcarbazol-2-amine
CID 164793908
N-phenyl-N-spiro[fluoreno[2,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine
CID 130463393
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)spiro[benzo[b]fluorene-11,9'-xanthene]-2-amine
CID 171766773
9-dibenzothiophen-3-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3'-ylcarbazol-2-amine
CID 164794838
N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-3'-amine
CID 164793870
N-naphtho[1,2-b][1]benzothiol-9-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-3-amine
CID 164794719
N-dibenzofuran-3-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-2'-amine
CID 164794801
N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-3-amine
CID 156664688
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 90154222

Frequently Asked Questions

What is the IUPAC name of N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine?
The IUPAC name of N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine (CID 164794868) is N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine.
What is the SMILES notation for N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine?
The canonical SMILES for N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine is c1ccc(N(c2ccc3c(c2)C2(c4ccccc4Oc4ccccc42)c2cccc4cccc-3c24)c2ccc3c(c2)sc2cc4ccccc4cc23)cc1.
What is the InChIKey of N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine?
The InChIKey is WTYIGTUYVZXEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31NOS/c1-2-16-35(17-3-1)52(37-25-27-39-41-28-33-12-4-5-13-34(33)29-48(41)54-49(39)31-37)36-24-26-38-40-18-10-14-32-15-11-21-44(50(32)40)51(45(38)30-36)42-19-6-8-22-46(42)53-47-23-9-7-20-43(47)51/h1-31H.
What are the key properties of N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine?
N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine has a molecular weight of 705.88 g/mol, XLogP of 14.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine is sourced from PubChem (CID 164794868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).