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

C51H31NOS — CID 164794719

IUPACN-naphtho[1,2-b][1]benzothiol-9-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-3-amine
SMILESc1ccc(N(c2ccc3c(c2)sc2c4ccccc4ccc32)c2ccc3c4c(cccc24)C2(c4ccccc4Oc4ccccc42)c2ccccc2-3)cc1
InChIInChI=1S/C51H31NOS/c1-2-14-33(15-3-1)52(34-26-28-37-39-27-25-32-13-4-5-16-35(32)50(39)54-48(37)31-34)45-30-29-38-36-17-6-7-19-41(36)51(44-22-12-18-40(45)49(38)44)42-20-8-10-23-46(42)53-47-24-11-9-21-43(47)51/h1-31H
InChIKeyNFRDTHGVXXVJSZ-UHFFFAOYSA-N
MW705.88 g/mol
LogP14.30
Rot. Bonds3

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

N-naphtho[1,2-b][1]benzothiol-9-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-3-amine (PubChem CID 164794719) has the molecular formula C51H31NOS and a molecular weight of 705.88 g/mol. Its IUPAC name is N-naphtho[1,2-b][1]benzothiol-9-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-3-amine.

Molecular Properties

Compound NameN-naphtho[1,2-b][1]benzothiol-9-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-3-amine
PubChem CID164794719
Molecular FormulaC51H31NOS
Molecular Weight705.88 g/mol
Exact Mass705.21
IUPAC NameN-naphtho[1,2-b][1]benzothiol-9-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-3-amine
SMILESc1ccc(N(c2ccc3c(c2)sc2c4ccccc4ccc32)c2ccc3c4c(cccc24)C2(c4ccccc4Oc4ccccc42)c2ccccc2-3)cc1
InChIInChI=1S/C51H31NOS/c1-2-14-33(15-3-1)52(34-26-28-37-39-27-25-32-13-4-5-16-35(32)50(39)54-48(37)31-34)45-30-29-38-36-17-6-7-19-41(36)51(44-22-12-18-40(45)49(38)44)42-20-8-10-23-46(42)53-47-24-11-9-21-43(47)51/h1-31H
InChIKeyNFRDTHGVXXVJSZ-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-naphthalen-1-yl-N-naphtho[1,2-b][1]benzothiol-9-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-3-amine
CID 164794849
N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine
CID 164794694
N-naphthalen-1-yl-N-(3-phenyl-7,7'-spirobi[benzo[a]phenalene]-3'-yl)dibenzothiophen-3-amine
CID 164950058
N-phenyl-N-(4-phenylnaphthalen-1-yl)spiro[benzo[a]phenalene-7,9'-xanthene]-2'-amine
CID 164794073
N-phenyl-N-(1-phenylnaphthalen-2-yl)spiro[benzo[a]phenalene-7,9'-xanthene]-2'-amine
CID 164793897
9-dibenzothiophen-2-yl-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-2-amine
CID 164794771
N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine
CID 164794868
2-N',7-N'-di(dibenzothiophen-4-yl)-2-N',7-N'-diphenylspiro[fluorene-9,9'-xanthene]-2',7'-diamine
CID 167178046
N-naphthalen-1-yl-N-(5-phenylnaphthalen-1-yl)spiro[benzo[a]phenalene-7,9'-xanthene]-3-amine
CID 164794401
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-phenyl-N-(4-spiro[benzo[c]xanthene-7,9'-fluorene]-2'-ylphenyl)dibenzothiophen-4-amine
CID 172539722
N-dibenzothiophen-3-yl-9-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-3-amine;9-(9,9-dimethylfluoren-3-yl)-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-3-amine;9-(9,9-dimethylfluoren-4-yl)-N-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-3-ylcarbazol-3-amine
CID 164965051

Frequently Asked Questions

What is the IUPAC name of N-naphtho[1,2-b][1]benzothiol-9-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-3-amine?
The IUPAC name of N-naphtho[1,2-b][1]benzothiol-9-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-3-amine (CID 164794719) is N-naphtho[1,2-b][1]benzothiol-9-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-3-amine.
What is the SMILES notation for N-naphtho[1,2-b][1]benzothiol-9-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-3-amine?
The canonical SMILES for N-naphtho[1,2-b][1]benzothiol-9-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-3-amine is c1ccc(N(c2ccc3c(c2)sc2c4ccccc4ccc32)c2ccc3c4c(cccc24)C2(c4ccccc4Oc4ccccc42)c2ccccc2-3)cc1.
What is the InChIKey of N-naphtho[1,2-b][1]benzothiol-9-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-3-amine?
The InChIKey is NFRDTHGVXXVJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31NOS/c1-2-14-33(15-3-1)52(34-26-28-37-39-27-25-32-13-4-5-16-35(32)50(39)54-48(37)31-34)45-30-29-38-36-17-6-7-19-41(36)51(44-22-12-18-40(45)49(38)44)42-20-8-10-23-46(42)53-47-24-11-9-21-43(47)51/h1-31H.
What are the key properties of N-naphtho[1,2-b][1]benzothiol-9-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-3-amine?
N-naphtho[1,2-b][1]benzothiol-9-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-3-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[1,2-b][1]benzothiol-9-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-3-amine is sourced from PubChem (CID 164794719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).