N-(6-ethylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-naphthalen-2-yldibenzothiophen-1-amine

C53H35NS — CID 168812161

IUPACN-(6-ethylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-naphthalen-2-yldibenzothiophen-1-amine
SMILESCCc1ccc2cccc3c2c1C1(c2ccccc2-c2ccc(N(c4ccc5ccccc5c4)c4cccc5sc6ccccc6c45)cc21)c1ccccc1-3
InChIInChI=1S/C53H35NS/c1-2-33-25-26-35-15-11-19-42-40-17-6-9-21-45(40)53(52(33)50(35)42)44-20-8-5-16-39(44)41-30-29-38(32-46(41)53)54(37-28-27-34-13-3-4-14-36(34)31-37)47-22-12-24-49-51(47)43-18-7-10-23-48(43)55-49/h3-32H,2H2,1H3
InChIKeyDXWNHBZTMSEBQL-UHFFFAOYSA-N
MW717.94 g/mol
LogP14.74
Rot. Bonds4

About N-(6-ethylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-naphthalen-2-yldibenzothiophen-1-amine

N-(6-ethylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-naphthalen-2-yldibenzothiophen-1-amine (PubChem CID 168812161) has the molecular formula C53H35NS and a molecular weight of 717.94 g/mol. Its IUPAC name is N-(6-ethylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-naphthalen-2-yldibenzothiophen-1-amine.

Molecular Properties

Compound NameN-(6-ethylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-naphthalen-2-yldibenzothiophen-1-amine
PubChem CID168812161
Molecular FormulaC53H35NS
Molecular Weight717.94 g/mol
Exact Mass717.25
IUPAC NameN-(6-ethylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-naphthalen-2-yldibenzothiophen-1-amine
SMILESCCc1ccc2cccc3c2c1C1(c2ccccc2-c2ccc(N(c4ccc5ccccc5c4)c4cccc5sc6ccccc6c45)cc21)c1ccccc1-3
InChIInChI=1S/C53H35NS/c1-2-33-25-26-35-15-11-19-42-40-17-6-9-21-45(40)53(52(33)50(35)42)44-20-8-5-16-39(44)41-30-29-38(32-46(41)53)54(37-28-27-34-13-3-4-14-36(34)31-37)47-22-12-24-49-51(47)43-18-7-10-23-48(43)55-49/h3-32H,2H2,1H3
InChIKeyDXWNHBZTMSEBQL-UHFFFAOYSA-N
XLogP14.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.94
LogP ≤ 514.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(9,9-dimethylfluoren-1-yl)-6-ethyl-N-naphthalen-2-ylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-amine
CID 168812101
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-naphthalen-1-yldibenzothiophen-1-amine
CID 156664763
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-1-amine
CID 156664835
N-(9,9'-spirobi[fluorene]-1-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-amine
CID 135271149
8-N'-naphthalen-1-yl-2-N-naphthalen-2-yl-2-N,8-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,8'-diamine
CID 134529815
2-N'-dibenzothiophen-1-yl-2-N',5-N,5-N-triphenylspiro[benzo[b]fluorene-11,9'-fluorene]-2',5-diamine
CID 168774981
N-(9,9-dimethylfluoren-2-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-1-amine
CID 146295016
N-(9,9-dimethylfluoren-2-yl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-ylphenyl)dibenzothiophen-1-amine
CID 135229601
N-(4-phenylphenyl)-N-(6-phenylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)dibenzothiophen-4-amine
CID 168812209
9-N'-naphthalen-1-yl-2-N-naphthalen-2-yl-2-N,9-N'-diphenylspiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-2,9'-diamine
CID 134530034
9,9-dimethyl-N-naphthalen-1-yl-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)fluoren-2-amine
CID 168807300
N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine
CID 130309086

Frequently Asked Questions

What is the IUPAC name of N-(6-ethylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-naphthalen-2-yldibenzothiophen-1-amine?
The IUPAC name of N-(6-ethylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-naphthalen-2-yldibenzothiophen-1-amine (CID 168812161) is N-(6-ethylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-naphthalen-2-yldibenzothiophen-1-amine.
What is the SMILES notation for N-(6-ethylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-naphthalen-2-yldibenzothiophen-1-amine?
The canonical SMILES for N-(6-ethylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-naphthalen-2-yldibenzothiophen-1-amine is CCc1ccc2cccc3c2c1C1(c2ccccc2-c2ccc(N(c4ccc5ccccc5c4)c4cccc5sc6ccccc6c45)cc21)c1ccccc1-3.
What is the InChIKey of N-(6-ethylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-naphthalen-2-yldibenzothiophen-1-amine?
The InChIKey is DXWNHBZTMSEBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35NS/c1-2-33-25-26-35-15-11-19-42-40-17-6-9-21-45(40)53(52(33)50(35)42)44-20-8-5-16-39(44)41-30-29-38(32-46(41)53)54(37-28-27-34-13-3-4-14-36(34)31-37)47-22-12-24-49-51(47)43-18-7-10-23-48(43)55-49/h3-32H,2H2,1H3.
What are the key properties of N-(6-ethylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-naphthalen-2-yldibenzothiophen-1-amine?
N-(6-ethylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-naphthalen-2-yldibenzothiophen-1-amine has a molecular weight of 717.94 g/mol, XLogP of 14.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-naphthalen-2-yldibenzothiophen-1-amine is sourced from PubChem (CID 168812161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).