N-(5a,9a-dihydrodibenzothiophen-3-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine

C49H31NS2 — CID 146631037

IUPACN-(5a,9a-dihydrodibenzothiophen-3-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine
SMILESC1=CC2Sc3cc(N(c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c4ccc5c(c4)sc4ccccc45)ccc3C2C=C1
InChIInChI=1S/C49H31NS2/c1-6-16-41-33(11-1)34-12-2-7-17-42(34)49(41)43-18-8-3-13-35(43)36-24-21-30(27-44(36)49)50(31-22-25-39-37-14-4-9-19-45(37)51-47(39)28-31)32-23-26-40-38-15-5-10-20-46(38)52-48(40)29-32/h1-29,37,45H
InChIKeyUJADHUHYCFROKD-UHFFFAOYSA-N
MW697.93 g/mol
LogP13.55
Rot. Bonds3

About N-(5a,9a-dihydrodibenzothiophen-3-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine

N-(5a,9a-dihydrodibenzothiophen-3-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine (PubChem CID 146631037) has the molecular formula C49H31NS2 and a molecular weight of 697.93 g/mol. Its IUPAC name is N-(5a,9a-dihydrodibenzothiophen-3-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(5a,9a-dihydrodibenzothiophen-3-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine
PubChem CID146631037
Molecular FormulaC49H31NS2
Molecular Weight697.93 g/mol
Exact Mass697.19
IUPAC NameN-(5a,9a-dihydrodibenzothiophen-3-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine
SMILESC1=CC2Sc3cc(N(c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c4ccc5c(c4)sc4ccccc45)ccc3C2C=C1
InChIInChI=1S/C49H31NS2/c1-6-16-41-33(11-1)34-12-2-7-17-42(34)49(41)43-18-8-3-13-35(43)36-24-21-30(27-44(36)49)50(31-22-25-39-37-14-4-9-19-45(37)51-47(39)28-31)32-23-26-40-38-15-5-10-20-46(38)52-48(40)29-32/h1-29,37,45H
InChIKeyUJADHUHYCFROKD-UHFFFAOYSA-N
XLogP13.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.93
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
3-N-dibenzothiophen-3-yl-1-N,1-N-diphenyl-3-N-spiro[fluorene-9,9'-thioxanthene]-2-ylbenzene-1,3-diamine
CID 169305086
N,N-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-amine
CID 118298519
N-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308714
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 90154222
N-[2-(9-phenylfluoren-9-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine
CID 165158322
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]dibenzothiophen-3-amine
CID 142480678
2-N'-dibenzothiophen-3-yl-2-N'-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-N,2-N-diphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 168791324
9-dibenzothiophen-3-yl-N,N,9-triphenylfluoren-2-amine
CID 122593297
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 139404238
N-(4-dibenzothiophen-3-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
CID 138476996
N-(4-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308708

Frequently Asked Questions

What is the IUPAC name of N-(5a,9a-dihydrodibenzothiophen-3-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine?
The IUPAC name of N-(5a,9a-dihydrodibenzothiophen-3-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine (CID 146631037) is N-(5a,9a-dihydrodibenzothiophen-3-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine.
What is the SMILES notation for N-(5a,9a-dihydrodibenzothiophen-3-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine?
The canonical SMILES for N-(5a,9a-dihydrodibenzothiophen-3-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine is C1=CC2Sc3cc(N(c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c4ccc5c(c4)sc4ccccc45)ccc3C2C=C1.
What is the InChIKey of N-(5a,9a-dihydrodibenzothiophen-3-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine?
The InChIKey is UJADHUHYCFROKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31NS2/c1-6-16-41-33(11-1)34-12-2-7-17-42(34)49(41)43-18-8-3-13-35(43)36-24-21-30(27-44(36)49)50(31-22-25-39-37-14-4-9-19-45(37)51-47(39)28-31)32-23-26-40-38-15-5-10-20-46(38)52-48(40)29-32/h1-29,37,45H.
What are the key properties of N-(5a,9a-dihydrodibenzothiophen-3-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine?
N-(5a,9a-dihydrodibenzothiophen-3-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine has a molecular weight of 697.93 g/mol, XLogP of 13.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5a,9a-dihydrodibenzothiophen-3-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-3-amine is sourced from PubChem (CID 146631037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).