6-tert-butyl-N,N-bis(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine

C70H47NS — CID 171730546

IUPAC6-tert-butyl-N,N-bis(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine
SMILESCC(C)(C)c1cc2ccccc2c2c1sc1c(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cccc12
InChIInChI=1S/C70H47NS/c1-68(2,3)63-39-42-19-4-5-20-45(42)65-54-27-18-34-64(66(54)72-67(63)65)71(43-35-37-52-50-25-10-16-32-59(50)69(61(52)40-43)55-28-12-6-21-46(55)47-22-7-13-29-56(47)69)44-36-38-53-51-26-11-17-33-60(51)70(62(53)41-44)57-30-14-8-23-48(57)49-24-9-15-31-58(49)70/h4-41H,1-3H3
InChIKeyJQIRWZATUPPKBT-UHFFFAOYSA-N
MW934.22 g/mol
LogP18.66
Rot. Bonds3

About 6-tert-butyl-N,N-bis(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine

6-tert-butyl-N,N-bis(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine (PubChem CID 171730546) has the molecular formula C70H47NS and a molecular weight of 934.22 g/mol. Its IUPAC name is 6-tert-butyl-N,N-bis(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine.

Molecular Properties

Compound Name6-tert-butyl-N,N-bis(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine
PubChem CID171730546
Molecular FormulaC70H47NS
Molecular Weight934.22 g/mol
Exact Mass933.34
IUPAC Name6-tert-butyl-N,N-bis(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine
SMILESCC(C)(C)c1cc2ccccc2c2c1sc1c(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cccc12
InChIInChI=1S/C70H47NS/c1-68(2,3)63-39-42-19-4-5-20-45(42)65-54-27-18-34-64(66(54)72-67(63)65)71(43-35-37-52-50-25-10-16-32-59(50)69(61(52)40-43)55-28-12-6-21-46(55)47-22-7-13-29-56(47)69)44-36-38-53-51-26-11-17-33-60(51)70(62(53)41-44)57-30-14-8-23-48(57)49-24-9-15-31-58(49)70/h4-41H,1-3H3
InChIKeyJQIRWZATUPPKBT-UHFFFAOYSA-N
XLogP18.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.22
LogP ≤ 518.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-tert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine
CID 171730531
N-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-diphenylfluoren-2-yl)naphtho[1,2-b][1]benzothiol-10-amine
CID 177121734
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 171730539
N-(4-naphthalen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
CID 147331845
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-6-amine
CID 171444456
N-(9,9-diphenylfluoren-2-yl)-N-[4-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 177114095
N-(9,9-diphenylfluoren-2-yl)-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 118298078
N-[4-phenyl-3-(2-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
CID 168788810
N-(9,9-diphenylfluoren-2-yl)-N-phenyl-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
CID 165083626
11-N',17-N'-dinaphthalen-1-yl-11-N',17-N'-diphenylspiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11',17'-diamine
CID 130262417
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
CID 170138695
N-[4-(4-tert-butylphenyl)phenyl]-N-(1-dibenzothiophen-4-ylnaphthalen-2-yl)-9,9-diphenylfluoren-2-amine
CID 168801848

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N,N-bis(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine?
The IUPAC name of 6-tert-butyl-N,N-bis(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine (CID 171730546) is 6-tert-butyl-N,N-bis(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine.
What is the SMILES notation for 6-tert-butyl-N,N-bis(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine?
The canonical SMILES for 6-tert-butyl-N,N-bis(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine is CC(C)(C)c1cc2ccccc2c2c1sc1c(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cccc12.
What is the InChIKey of 6-tert-butyl-N,N-bis(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine?
The InChIKey is JQIRWZATUPPKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H47NS/c1-68(2,3)63-39-42-19-4-5-20-45(42)65-54-27-18-34-64(66(54)72-67(63)65)71(43-35-37-52-50-25-10-16-32-59(50)69(61(52)40-43)55-28-12-6-21-46(55)47-22-7-13-29-56(47)69)44-36-38-53-51-26-11-17-33-60(51)70(62(53)41-44)57-30-14-8-23-48(57)49-24-9-15-31-58(49)70/h4-41H,1-3H3.
What are the key properties of 6-tert-butyl-N,N-bis(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine?
6-tert-butyl-N,N-bis(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine has a molecular weight of 934.22 g/mol, XLogP of 18.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N,N-bis(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzothiol-8-amine is sourced from PubChem (CID 171730546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).