N-[4-([1]benzothiolo[3,2-b][1]benzothiol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine

C45H27NS2 — CID 118910917

IUPACN-[4-([1]benzothiolo[3,2-b][1]benzothiol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(Nc3ccc(-c4cccc5c4sc4c6ccccc6sc54)cc3)cc21
InChIInChI=1S/C45H27NS2/c1-5-16-37-31(10-1)32-11-2-6-17-38(32)45(37)39-18-7-3-12-33(39)34-25-24-29(26-40(34)45)46-28-22-20-27(21-23-28)30-14-9-15-36-42(30)48-43-35-13-4-8-19-41(35)47-44(36)43/h1-26,46H
InChIKeyMQVJRQHSIGRNPD-UHFFFAOYSA-N
MW645.85 g/mol
LogP13.02
Rot. Bonds3

About N-[4-([1]benzothiolo[3,2-b][1]benzothiol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine

N-[4-([1]benzothiolo[3,2-b][1]benzothiol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine (PubChem CID 118910917) has the molecular formula C45H27NS2 and a molecular weight of 645.85 g/mol. Its IUPAC name is N-[4-([1]benzothiolo[3,2-b][1]benzothiol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

Compound NameN-[4-([1]benzothiolo[3,2-b][1]benzothiol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
PubChem CID118910917
Molecular FormulaC45H27NS2
Molecular Weight645.85 g/mol
Exact Mass645.16
IUPAC NameN-[4-([1]benzothiolo[3,2-b][1]benzothiol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(Nc3ccc(-c4cccc5c4sc4c6ccccc6sc54)cc3)cc21
InChIInChI=1S/C45H27NS2/c1-5-16-37-31(10-1)32-11-2-6-17-38(32)45(37)39-18-7-3-12-33(39)34-25-24-29(26-40(34)45)46-28-22-20-27(21-23-28)30-14-9-15-36-42(30)48-43-35-13-4-8-19-41(35)47-44(36)43/h1-26,46H
InChIKeyMQVJRQHSIGRNPD-UHFFFAOYSA-N
XLogP13.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.85
LogP ≤ 513.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
CID 102194736
dibenzothiophene;9,9-diphenyl-N-(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-2'-amine
CID 142480827
1-N,4-N-bis(9,9'-spirobi[fluorene]-2-yl)benzene-1,4-diamine
CID 122468678
4-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenanthren-9-yl]phenyl]dibenzothiophene
CID 87688456
9,9-dimethyl-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)fluoren-2-amine
CID 177121851
4-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene]-5'-yldibenzothiophene
CID 122413296
4-[4-[4-[9-(4-dibenzothiophen-4-ylphenyl)fluoren-9-yl]phenyl]phenyl]dibenzothiophene
CID 66686478
N-[6-(4-fluorophenyl)dibenzothiophen-1-yl]spiro[fluorene-9,9'-thioxanthene]-3'-amine
CID 164707097
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-amine
CID 121391793
4-[3-[3-[3-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115866
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
4-spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-yldibenzothiophene
CID 87946143

Frequently Asked Questions

What is the IUPAC name of N-[4-([1]benzothiolo[3,2-b][1]benzothiol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine?
The IUPAC name of N-[4-([1]benzothiolo[3,2-b][1]benzothiol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine (CID 118910917) is N-[4-([1]benzothiolo[3,2-b][1]benzothiol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine.
What is the SMILES notation for N-[4-([1]benzothiolo[3,2-b][1]benzothiol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine?
The canonical SMILES for N-[4-([1]benzothiolo[3,2-b][1]benzothiol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(Nc3ccc(-c4cccc5c4sc4c6ccccc6sc54)cc3)cc21.
What is the InChIKey of N-[4-([1]benzothiolo[3,2-b][1]benzothiol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine?
The InChIKey is MQVJRQHSIGRNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27NS2/c1-5-16-37-31(10-1)32-11-2-6-17-38(32)45(37)39-18-7-3-12-33(39)34-25-24-29(26-40(34)45)46-28-22-20-27(21-23-28)30-14-9-15-36-42(30)48-43-35-13-4-8-19-41(35)47-44(36)43/h1-26,46H.
What are the key properties of N-[4-([1]benzothiolo[3,2-b][1]benzothiol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine?
N-[4-([1]benzothiolo[3,2-b][1]benzothiol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 645.85 g/mol, XLogP of 13.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-([1]benzothiolo[3,2-b][1]benzothiol-1-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 118910917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).