N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-3-amine

C45H41NS — CID 177113959

IUPACN-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-3-amine
SMILESCC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3ccccc3-c3ccc(Nc4ccc5c(c4)sc4ccccc45)cc32)cc1
InChIInChI=1S/C45H41NS/c1-43(2,3)29-15-19-31(20-16-29)45(32-21-17-30(18-22-32)44(4,5)6)39-13-9-7-11-35(39)36-25-23-33(27-40(36)45)46-34-24-26-38-37-12-8-10-14-41(37)47-42(38)28-34/h7-28,46H,1-6H3
InChIKeyMBQHASSVXHVCSK-UHFFFAOYSA-N
MW627.90 g/mol
LogP12.76
Rot. Bonds4

About N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-3-amine

N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-3-amine (PubChem CID 177113959) has the molecular formula C45H41NS and a molecular weight of 627.90 g/mol. Its IUPAC name is N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-3-amine
PubChem CID177113959
Molecular FormulaC45H41NS
Molecular Weight627.90 g/mol
Exact Mass627.30
IUPAC NameN-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-3-amine
SMILESCC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3ccccc3-c3ccc(Nc4ccc5c(c4)sc4ccccc45)cc32)cc1
InChIInChI=1S/C45H41NS/c1-43(2,3)29-15-19-31(20-16-29)45(32-21-17-30(18-22-32)44(4,5)6)39-13-9-7-11-35(39)36-25-23-33(27-40(36)45)46-34-24-26-38-37-12-8-10-14-41(37)47-42(38)28-34/h7-28,46H,1-6H3
InChIKeyMBQHASSVXHVCSK-UHFFFAOYSA-N
XLogP12.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.90
LogP ≤ 512.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-1-amine
CID 177114042
dibenzothiophene;9,9-diphenyl-N-(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-2'-amine
CID 142480827
9,9-bis(4-tert-butylphenyl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]fluoren-2-amine
CID 177114050
N-(4-tert-butylphenyl)naphthalen-2-amine;9,9-dimethyl-N-naphthalen-2-ylfluoren-2-amine;N-naphthalen-2-yl-9,9-diphenylfluoren-2-amine;N-naphthalen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 162082331
N-(4-tert-butylphenyl)naphthalen-1-amine;9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine;N-naphthalen-1-yl-9,9-diphenylfluoren-2-amine;N-naphthalen-1-yl-9,9'-spirobi[fluorene]-2-amine
CID 157367101
9,9-bis(4-tert-butylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-N-[2-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 122675379
4-tert-butyl-N-(4-tert-butylphenyl)aniline;4-tert-butyl-N-(4-methoxyphenyl)aniline;N-(4-methoxyphenyl)-9,9-dimethylfluoren-2-amine;N-(4-methoxyphenyl)-9,9-diphenylfluoren-2-amine;N-(4-methoxyphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 161077645
9-dibenzothiophen-3-yl-N,N,9-triphenylfluoren-2-amine
CID 122593297
N-(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-2-amine
CID 121423904
1-N,4-N-bis(9,9'-spirobi[fluorene]-2-yl)benzene-1,4-diamine
CID 122468678
2-tert-butyl-9,10-bis[4-(9-phenylfluoren-9-yl)phenyl]anthracene
CID 141393224
N-[3-(9-phenylfluoren-9-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 138519337

Frequently Asked Questions

What is the IUPAC name of N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-3-amine?
The IUPAC name of N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-3-amine (CID 177113959) is N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-3-amine.
What is the SMILES notation for N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-3-amine?
The canonical SMILES for N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-3-amine is CC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3ccccc3-c3ccc(Nc4ccc5c(c4)sc4ccccc45)cc32)cc1.
What is the InChIKey of N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-3-amine?
The InChIKey is MBQHASSVXHVCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41NS/c1-43(2,3)29-15-19-31(20-16-29)45(32-21-17-30(18-22-32)44(4,5)6)39-13-9-7-11-35(39)36-25-23-33(27-40(36)45)46-34-24-26-38-37-12-8-10-14-41(37)47-42(38)28-34/h7-28,46H,1-6H3.
What are the key properties of N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-3-amine?
N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-3-amine has a molecular weight of 627.90 g/mol, XLogP of 12.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]dibenzothiophen-3-amine is sourced from PubChem (CID 177113959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).