N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine

C71H55NS — CID 177114023

IUPACN-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(N(c3ccc(-c4ccc5cc(-c6ccc7ccccc7c6)ccc5c4)cc3)c3ccc4c(c3)sc3ccccc34)cccc21
InChIInChI=1S/C71H55NS/c1-69(2,3)52-30-35-56-57-36-31-53(70(4,5)6)42-64(57)71(63(56)41-52)61-18-11-9-17-60(61)68-62(71)19-13-20-65(68)72(55-34-37-59-58-16-10-12-21-66(58)73-67(59)43-55)54-32-28-45(29-33-54)47-24-25-50-40-51(27-26-49(50)39-47)48-23-22-44-14-7-8-15-46(44)38-48/h7-43H,1-6H3
InChIKeyPMVORQRSRMECSI-UHFFFAOYSA-N
MW954.30 g/mol
LogP20.10
Rot. Bonds5

About N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine

N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine (PubChem CID 177114023) has the molecular formula C71H55NS and a molecular weight of 954.30 g/mol. Its IUPAC name is N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine
PubChem CID177114023
Molecular FormulaC71H55NS
Molecular Weight954.30 g/mol
Exact Mass953.41
IUPAC NameN-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(N(c3ccc(-c4ccc5cc(-c6ccc7ccccc7c6)ccc5c4)cc3)c3ccc4c(c3)sc3ccccc34)cccc21
InChIInChI=1S/C71H55NS/c1-69(2,3)52-30-35-56-57-36-31-53(70(4,5)6)42-64(57)71(63(56)41-52)61-18-11-9-17-60(61)68-62(71)19-13-20-65(68)72(55-34-37-59-58-16-10-12-21-66(58)73-67(59)43-55)54-32-28-45(29-33-54)47-24-25-50-40-51(27-26-49(50)39-47)48-23-22-44-14-7-8-15-46(44)38-48/h7-43H,1-6H3
InChIKeyPMVORQRSRMECSI-UHFFFAOYSA-N
XLogP20.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.30
LogP ≤ 520.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzofuran-3-amine
CID 177114266
N-[9,9-bis(4-tert-butylphenyl)fluoren-4-yl]-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 177114184
2',7'-ditert-butyl-N-(4-naphthalen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 170117072
N-(2',7'-dicyclohexyl-9,9'-spirobi[fluorene]-4-yl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-2-amine
CID 177114039
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 171730535
N-(9,9-dimethylfluoren-4-yl)-N-[4-(7-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-2-amine
CID 177113961
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzofuran-4-amine
CID 177114159
8-tert-butyl-N-[1-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-N-spiro[benzo[b]fluorene-11,9'-fluorene]-3-yldibenzothiophen-3-amine
CID 168801844
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
CID 130308860
N-(4-naphthalen-2-ylphenyl)-N-phenylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-2-amine
CID 130266206
N-[4-(7-naphthalen-2-ylnaphthalen-2-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-amine
CID 177114073
N-(4-dibenzothiophen-3-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 168790542

Frequently Asked Questions

What is the IUPAC name of N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine?
The IUPAC name of N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine (CID 177114023) is N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine.
What is the SMILES notation for N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine?
The canonical SMILES for N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine is CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(N(c3ccc(-c4ccc5cc(-c6ccc7ccccc7c6)ccc5c4)cc3)c3ccc4c(c3)sc3ccccc34)cccc21.
What is the InChIKey of N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine?
The InChIKey is PMVORQRSRMECSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H55NS/c1-69(2,3)52-30-35-56-57-36-31-53(70(4,5)6)42-64(57)71(63(56)41-52)61-18-11-9-17-60(61)68-62(71)19-13-20-65(68)72(55-34-37-59-58-16-10-12-21-66(58)73-67(59)43-55)54-32-28-45(29-33-54)47-24-25-50-40-51(27-26-49(50)39-47)48-23-22-44-14-7-8-15-46(44)38-48/h7-43H,1-6H3.
What are the key properties of N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine?
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine has a molecular weight of 954.30 g/mol, XLogP of 20.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 177114023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).