12-phenyl-N-pyridin-2-yl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-a]carbazol-10-amine

C54H33N3S — CID 146332886

IUPAC12-phenyl-N-pyridin-2-yl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-a]carbazol-10-amine
SMILESc1ccc(-n2c3cc(N(c4ccccn4)c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)ccc3c3ccc4sc5ccccc5c4c32)cc1
InChIInChI=1S/C54H33N3S/c1-2-15-34(16-3-1)57-47-33-35(28-29-38(47)39-30-31-49-52(53(39)57)41-20-7-11-26-48(41)58-49)56(50-27-12-13-32-55-50)46-25-14-24-45-51(46)40-19-6-10-23-44(40)54(45)42-21-8-4-17-36(42)37-18-5-9-22-43(37)54/h1-33H
InChIKeyXPFWCEIBEOZGCT-UHFFFAOYSA-N
MW755.95 g/mol
LogP14.36
Rot. Bonds4

About 12-phenyl-N-pyridin-2-yl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-a]carbazol-10-amine

12-phenyl-N-pyridin-2-yl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-a]carbazol-10-amine (PubChem CID 146332886) has the molecular formula C54H33N3S and a molecular weight of 755.95 g/mol. Its IUPAC name is 12-phenyl-N-pyridin-2-yl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-a]carbazol-10-amine.

Molecular Properties

Compound Name12-phenyl-N-pyridin-2-yl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-a]carbazol-10-amine
PubChem CID146332886
Molecular FormulaC54H33N3S
Molecular Weight755.95 g/mol
Exact Mass755.24
IUPAC Name12-phenyl-N-pyridin-2-yl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-a]carbazol-10-amine
SMILESc1ccc(-n2c3cc(N(c4ccccn4)c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)ccc3c3ccc4sc5ccccc5c4c32)cc1
InChIInChI=1S/C54H33N3S/c1-2-15-34(16-3-1)57-47-33-35(28-29-38(47)39-30-31-49-52(53(39)57)41-20-7-11-26-48(41)58-49)56(50-27-12-13-32-55-50)46-25-14-24-45-51(46)40-19-6-10-23-44(40)54(45)42-21-8-4-17-36(42)37-18-5-9-22-43(37)54/h1-33H
InChIKeyXPFWCEIBEOZGCT-UHFFFAOYSA-N
XLogP14.36
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.95
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethenylphenyl)-11-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-b]carbazol-9-amine
CID 146332987
N-dibenzothiophen-1-yl-N-(1,2,3,5,6-pentadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)-9-phenylcarbazol-2-amine
CID 164976384
N-(2-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
CID 130308861
4-N,4-N-diphenyl-4-N'-(9-phenylcarbazol-2-yl)-4-N'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4,4'-diamine
CID 164838090
N-(3-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
CID 130308853
N-(3-carbazol-9-ylphenyl)-N-(9,9-diphenylfluoren-4-yl)dibenzothiophen-2-amine
CID 121424390
N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 168781540
N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-4-amine
CID 126538536
N-(4-dibenzothiophen-2-ylphenyl)-N-[2-(2-phenylphenyl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4'-amine;N-[4-(9-phenylcarbazol-2-yl)phenyl]-N-[2-(2-phenylphenyl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-4'-amine
CID 158365514
4-N,4-N'-diphenyl-4-N-(9-phenylcarbazol-2-yl)-4-N'-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4,4'-diamine
CID 164838007
N,8-diphenyl-N-(4-phenylphenyl)-9-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]carbazol-2-amine
CID 171418926
3-N'-naphthalen-1-yl-3-N',4-N-diphenyl-4-N-(9-phenylcarbazol-2-yl)-9,9'-spirobi[fluorene]-3',4-diamine
CID 164838063

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-N-pyridin-2-yl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-a]carbazol-10-amine?
The IUPAC name of 12-phenyl-N-pyridin-2-yl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-a]carbazol-10-amine (CID 146332886) is 12-phenyl-N-pyridin-2-yl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-a]carbazol-10-amine.
What is the SMILES notation for 12-phenyl-N-pyridin-2-yl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-a]carbazol-10-amine?
The canonical SMILES for 12-phenyl-N-pyridin-2-yl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-a]carbazol-10-amine is c1ccc(-n2c3cc(N(c4ccccn4)c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)ccc3c3ccc4sc5ccccc5c4c32)cc1.
What is the InChIKey of 12-phenyl-N-pyridin-2-yl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-a]carbazol-10-amine?
The InChIKey is XPFWCEIBEOZGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3S/c1-2-15-34(16-3-1)57-47-33-35(28-29-38(47)39-30-31-49-52(53(39)57)41-20-7-11-26-48(41)58-49)56(50-27-12-13-32-55-50)46-25-14-24-45-51(46)40-19-6-10-23-44(40)54(45)42-21-8-4-17-36(42)37-18-5-9-22-43(37)54/h1-33H.
What are the key properties of 12-phenyl-N-pyridin-2-yl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-a]carbazol-10-amine?
12-phenyl-N-pyridin-2-yl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-a]carbazol-10-amine has a molecular weight of 755.95 g/mol, XLogP of 14.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-N-pyridin-2-yl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-a]carbazol-10-amine is sourced from PubChem (CID 146332886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).