N-phenanthren-2-yl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-amine

C57H35NS — CID 130250436

IUPACN-phenanthren-2-yl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-amine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccc(N(c4ccc5c(ccc6ccccc65)c4)c4ccc5sc6ccccc6c5c4)cc3)cc21
InChIInChI=1S/C57H35NS/c1-2-12-43-37(11-1)21-22-39-33-41(28-31-44(39)43)58(42-29-32-56-50(35-42)49-16-6-10-20-55(49)59-56)40-26-23-36(24-27-40)38-25-30-48-47-15-5-9-19-53(47)57(54(48)34-38)51-17-7-3-13-45(51)46-14-4-8-18-52(46)57/h1-35H
InChIKeyIWKOWZOIMZKTAQ-UHFFFAOYSA-N
MW765.98 g/mol
LogP15.84
Rot. Bonds4

About N-phenanthren-2-yl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-amine

N-phenanthren-2-yl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-amine (PubChem CID 130250436) has the molecular formula C57H35NS and a molecular weight of 765.98 g/mol. Its IUPAC name is N-phenanthren-2-yl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-phenanthren-2-yl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-amine
PubChem CID130250436
Molecular FormulaC57H35NS
Molecular Weight765.98 g/mol
Exact Mass765.25
IUPAC NameN-phenanthren-2-yl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-amine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccc(N(c4ccc5c(ccc6ccccc65)c4)c4ccc5sc6ccccc6c5c4)cc3)cc21
InChIInChI=1S/C57H35NS/c1-2-12-43-37(11-1)21-22-39-33-41(28-31-44(39)43)58(42-29-32-56-50(35-42)49-16-6-10-20-55(49)59-56)40-26-23-36(24-27-40)38-25-30-48-47-15-5-9-19-53(47)57(54(48)34-38)51-17-7-3-13-45(51)46-14-4-8-18-52(46)57/h1-35H
InChIKeyIWKOWZOIMZKTAQ-UHFFFAOYSA-N
XLogP15.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.98
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[4-(7-naphthalen-2-ylnaphthalen-2-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-amine
CID 177114073
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 139404238
N-[4-(5-naphthalen-1-ylnaphthalen-1-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-amine
CID 177114131
N-dibenzothiophen-2-yl-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)dibenzothiophen-2-amine
CID 138568832
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 137392661
N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130309223
N-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130308714
N,N-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-amine
CID 118298519
N-(3-dibenzothiophen-2-ylphenyl)-N-(3-naphthalen-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 168766908
N-(9,9-dimethylfluoren-2-yl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)dibenzothiophen-3-amine
CID 135229718
3'-dibenzothiophen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
CID 138729582
N-dibenzothiophen-2-yl-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]dibenzofuran-3-amine
CID 146540690

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-2-yl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-amine?
The IUPAC name of N-phenanthren-2-yl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-amine (CID 130250436) is N-phenanthren-2-yl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-amine.
What is the SMILES notation for N-phenanthren-2-yl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-amine?
The canonical SMILES for N-phenanthren-2-yl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-amine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccc(N(c4ccc5c(ccc6ccccc65)c4)c4ccc5sc6ccccc6c5c4)cc3)cc21.
What is the InChIKey of N-phenanthren-2-yl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-amine?
The InChIKey is IWKOWZOIMZKTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35NS/c1-2-12-43-37(11-1)21-22-39-33-41(28-31-44(39)43)58(42-29-32-56-50(35-42)49-16-6-10-20-55(49)59-56)40-26-23-36(24-27-40)38-25-30-48-47-15-5-9-19-53(47)57(54(48)34-38)51-17-7-3-13-45(51)46-14-4-8-18-52(46)57/h1-35H.
What are the key properties of N-phenanthren-2-yl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-amine?
N-phenanthren-2-yl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-amine has a molecular weight of 765.98 g/mol, XLogP of 15.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-2-yl-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzothiophen-2-amine is sourced from PubChem (CID 130250436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).