N-phenanthren-2-yl-N-[4-(6-phenylindolo[3,2-b][1,4]benzoxazin-5-yl)phenyl]dibenzothiophen-2-amine

C52H33N3OS — CID 146360117

IUPACN-phenanthren-2-yl-N-[4-(6-phenylindolo[3,2-b][1,4]benzoxazin-5-yl)phenyl]dibenzothiophen-2-amine
SMILESc1ccc(-n2c3c(c4ccccc42)Oc2ccccc2N3c2ccc(N(c3ccc4c(ccc5ccccc54)c3)c3ccc4sc5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C52H33N3OS/c1-2-13-36(14-3-1)54-46-18-8-6-17-44(46)51-52(54)55(47-19-9-10-20-48(47)56-51)38-26-24-37(25-27-38)53(40-29-31-50-45(33-40)43-16-7-11-21-49(43)57-50)39-28-30-42-35(32-39)23-22-34-12-4-5-15-41(34)42/h1-33H
InChIKeyBIRKEAPCGYCZDS-UHFFFAOYSA-N
MW747.92 g/mol
LogP15.35
Rot. Bonds5

About N-phenanthren-2-yl-N-[4-(6-phenylindolo[3,2-b][1,4]benzoxazin-5-yl)phenyl]dibenzothiophen-2-amine

N-phenanthren-2-yl-N-[4-(6-phenylindolo[3,2-b][1,4]benzoxazin-5-yl)phenyl]dibenzothiophen-2-amine (PubChem CID 146360117) has the molecular formula C52H33N3OS and a molecular weight of 747.92 g/mol. Its IUPAC name is N-phenanthren-2-yl-N-[4-(6-phenylindolo[3,2-b][1,4]benzoxazin-5-yl)phenyl]dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-phenanthren-2-yl-N-[4-(6-phenylindolo[3,2-b][1,4]benzoxazin-5-yl)phenyl]dibenzothiophen-2-amine
PubChem CID146360117
Molecular FormulaC52H33N3OS
Molecular Weight747.92 g/mol
Exact Mass747.23
IUPAC NameN-phenanthren-2-yl-N-[4-(6-phenylindolo[3,2-b][1,4]benzoxazin-5-yl)phenyl]dibenzothiophen-2-amine
SMILESc1ccc(-n2c3c(c4ccccc42)Oc2ccccc2N3c2ccc(N(c3ccc4c(ccc5ccccc54)c3)c3ccc4sc5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C52H33N3OS/c1-2-13-36(14-3-1)54-46-18-8-6-17-44(46)51-52(54)55(47-19-9-10-20-48(47)56-51)38-26-24-37(25-27-38)53(40-29-31-50-45(33-40)43-16-7-11-21-49(43)57-50)39-28-30-42-35(32-39)23-22-34-12-4-5-15-41(34)42/h1-33H
InChIKeyBIRKEAPCGYCZDS-UHFFFAOYSA-N
XLogP15.35
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.92
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(6-phenylindolo[3,2-b][1,4]benzoxazin-5-yl)phenyl]-N-(2-phenylphenyl)naphthalen-1-amine
CID 146360107
N-chrysen-3-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine
CID 170138584
N-(4-benzo[c]carbazol-7-ylphenyl)-N-dibenzothiophen-2-yldibenzothiophen-2-amine
CID 167038184
10-dibenzothiophen-3-yl-N-phenyl-N-(9-phenylcarbazol-2-yl)phenoxazin-3-amine
CID 164811785
N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-3-yl-9-phenylcarbazol-3-amine
CID 168809750
N-phenanthren-2-yl-N-[4-(6-phenyl-11H-indolo[2,3-b]quinolin-5-yl)phenyl]dibenzothiophen-2-amine;N-[4-(6-phenyl-11H-indolo[2,3-b]quinolin-5-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine;N-[4-(6-phenyl-11H-indolo[2,3-b]quinolin-5-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 159772087
N-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine
CID 170139043
N-dibenzothiophen-2-yl-21-naphthalen-2-yl-N,2,15-triphenyl-2,15,21-triazapentacyclo[14.3.1.17,10.03,8.09,14]henicosa-1(20),3,5,7,9,11,13,16,18-nonaen-18-amine
CID 139380043
N-[4-[3-(9-naphthalen-1-ylcarbazol-2-yl)phenyl]phenyl]-N-phenyldibenzothiophen-2-amine;N-naphthalen-2-yl-N-[4-[3-(9-phenylcarbazol-2-yl)phenyl]phenyl]naphthalen-2-amine;N-phenyl-N-[4-[3-(9-phenylcarbazol-2-yl)phenyl]phenyl]naphthalen-1-amine;N-(4-phenylphenyl)-N-[4-[3-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]phenyl]naphthalen-2-amine
CID 160941057
N-(4-carbazol-9-ylphenyl)-N-phenanthren-2-ylnaphtho[1,2-b][1]benzofuran-8-amine
CID 167277374
N-[4-[3-(5,6-diphenylindolo[3,2-b][1,4]benzothiazin-10-yl)phenyl]phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine;N-[4-[4-(5,6-diphenylindolo[3,2-b][1,4]benzothiazin-10-yl)phenyl]phenyl]-4-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline;N-[3-(5,6-diphenylindolo[3,2-b][1,4]benzothiazin-10-yl)phenyl]-N,9,9-triphenylfluoren-2-amine
CID 162182980
N-naphthalen-2-yl-N-[4-[2-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]dibenzothiophen-2-amine
CID 163874479

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-2-yl-N-[4-(6-phenylindolo[3,2-b][1,4]benzoxazin-5-yl)phenyl]dibenzothiophen-2-amine?
The IUPAC name of N-phenanthren-2-yl-N-[4-(6-phenylindolo[3,2-b][1,4]benzoxazin-5-yl)phenyl]dibenzothiophen-2-amine (CID 146360117) is N-phenanthren-2-yl-N-[4-(6-phenylindolo[3,2-b][1,4]benzoxazin-5-yl)phenyl]dibenzothiophen-2-amine.
What is the SMILES notation for N-phenanthren-2-yl-N-[4-(6-phenylindolo[3,2-b][1,4]benzoxazin-5-yl)phenyl]dibenzothiophen-2-amine?
The canonical SMILES for N-phenanthren-2-yl-N-[4-(6-phenylindolo[3,2-b][1,4]benzoxazin-5-yl)phenyl]dibenzothiophen-2-amine is c1ccc(-n2c3c(c4ccccc42)Oc2ccccc2N3c2ccc(N(c3ccc4c(ccc5ccccc54)c3)c3ccc4sc5ccccc5c4c3)cc2)cc1.
What is the InChIKey of N-phenanthren-2-yl-N-[4-(6-phenylindolo[3,2-b][1,4]benzoxazin-5-yl)phenyl]dibenzothiophen-2-amine?
The InChIKey is BIRKEAPCGYCZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3OS/c1-2-13-36(14-3-1)54-46-18-8-6-17-44(46)51-52(54)55(47-19-9-10-20-48(47)56-51)38-26-24-37(25-27-38)53(40-29-31-50-45(33-40)43-16-7-11-21-49(43)57-50)39-28-30-42-35(32-39)23-22-34-12-4-5-15-41(34)42/h1-33H.
What are the key properties of N-phenanthren-2-yl-N-[4-(6-phenylindolo[3,2-b][1,4]benzoxazin-5-yl)phenyl]dibenzothiophen-2-amine?
N-phenanthren-2-yl-N-[4-(6-phenylindolo[3,2-b][1,4]benzoxazin-5-yl)phenyl]dibenzothiophen-2-amine has a molecular weight of 747.92 g/mol, XLogP of 15.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-2-yl-N-[4-(6-phenylindolo[3,2-b][1,4]benzoxazin-5-yl)phenyl]dibenzothiophen-2-amine is sourced from PubChem (CID 146360117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).