N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine

C51H31NOS — CID 164794694

IUPACN-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine
SMILESc1ccc2c(c1)Oc1ccccc1C21c2cc(N(c3ccc4c(c3)sc3ccccc34)c3cccc4ccccc34)ccc2-c2cccc3cccc1c23
InChIInChI=1S/C51H31NOS/c1-2-16-36-32(12-1)13-11-22-45(36)52(35-27-29-39-38-17-3-8-25-48(38)54-49(39)31-35)34-26-28-37-40-18-9-14-33-15-10-21-43(50(33)40)51(44(37)30-34)41-19-4-6-23-46(41)53-47-24-7-5-20-42(47)51/h1-31H
InChIKeyWKEJQZMEPUXCRR-UHFFFAOYSA-N
MW705.88 g/mol
LogP14.30
Rot. Bonds3

About N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine

N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine (PubChem CID 164794694) has the molecular formula C51H31NOS and a molecular weight of 705.88 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine.

Molecular Properties

Compound NameN-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine
PubChem CID164794694
Molecular FormulaC51H31NOS
Molecular Weight705.88 g/mol
Exact Mass705.21
IUPAC NameN-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine
SMILESc1ccc2c(c1)Oc1ccccc1C21c2cc(N(c3ccc4c(c3)sc3ccccc34)c3cccc4ccccc34)ccc2-c2cccc3cccc1c23
InChIInChI=1S/C51H31NOS/c1-2-16-36-32(12-1)13-11-22-45(36)52(35-27-29-39-38-17-3-8-25-48(38)54-49(39)31-35)34-26-28-37-40-18-9-14-33-15-10-21-43(50(33)40)51(44(37)30-34)41-19-4-6-23-46(41)53-47-24-7-5-20-42(47)51/h1-31H
InChIKeyWKEJQZMEPUXCRR-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

9-dibenzothiophen-3-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-9-ylcarbazol-2-amine
CID 164794886
N-naphthalen-1-yl-N-(5'-phenylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)dibenzothiophen-3-amine
CID 168811954
N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine
CID 164794936
9-dibenzothiophen-1-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-9-ylcarbazol-3-amine
CID 164794544
N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine
CID 164794868
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)spiro[benzo[g]fluorene-7,9'-xanthene]-9-amine
CID 156563559
N-dibenzothiophen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-9-ylcarbazol-2-amine
CID 164794408
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 90154222
N-naphthalen-1-yl-N-(3-phenyl-7,7'-spirobi[benzo[a]phenalene]-3'-yl)dibenzothiophen-3-amine
CID 164950058
N-naphtho[1,2-b][1]benzothiol-9-yl-N-phenylspiro[benzo[a]phenalene-7,9'-xanthene]-3-amine
CID 164794719
N-phenanthren-2-yl-N-spiro[fluorene-9,9'-xanthene]-4-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138476834
N-dibenzothiophen-4-yl-N-spiro[fluorene-9,9'-xanthene]-4-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138475881

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine?
The IUPAC name of N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine (CID 164794694) is N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine.
What is the SMILES notation for N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine?
The canonical SMILES for N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine is c1ccc2c(c1)Oc1ccccc1C21c2cc(N(c3ccc4c(c3)sc3ccccc34)c3cccc4ccccc34)ccc2-c2cccc3cccc1c23.
What is the InChIKey of N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine?
The InChIKey is WKEJQZMEPUXCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31NOS/c1-2-16-36-32(12-1)13-11-22-45(36)52(35-27-29-39-38-17-3-8-25-48(38)54-49(39)31-35)34-26-28-37-40-18-9-14-33-15-10-21-43(50(33)40)51(44(37)30-34)41-19-4-6-23-46(41)53-47-24-7-5-20-42(47)51/h1-31H.
What are the key properties of N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine?
N-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[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-dibenzothiophen-3-yl-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-xanthene]-9-amine is sourced from PubChem (CID 164794694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).