N-naphthalen-2-yl-N-[4-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthren-2-amine

C60H39NS — CID 129256072

IUPACN-naphthalen-2-yl-N-[4-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthren-2-amine
SMILESc1ccc(-c2ccc(-c3cccc4c3sc3c(-c5cccc(-c6ccc(N(c7ccc8ccccc8c7)c7ccc8c(ccc9ccccc98)c7)cc6)c5)cccc34)cc2)cc1
InChIInChI=1S/C60H39NS/c1-2-11-40(12-3-1)42-23-25-45(26-24-42)55-19-9-21-57-58-22-10-20-56(60(58)62-59(55)57)48-17-8-16-46(37-48)43-29-32-50(33-30-43)61(51-34-31-41-13-4-5-15-47(41)38-51)52-35-36-54-49(39-52)28-27-44-14-6-7-18-53(44)54/h1-39H
InChIKeyRTCDHWOPVGAIGC-UHFFFAOYSA-N
MW806.05 g/mol
LogP17.65
Rot. Bonds7

About N-naphthalen-2-yl-N-[4-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthren-2-amine

N-naphthalen-2-yl-N-[4-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthren-2-amine (PubChem CID 129256072) has the molecular formula C60H39NS and a molecular weight of 806.05 g/mol. Its IUPAC name is N-naphthalen-2-yl-N-[4-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthren-2-amine.

Molecular Properties

Compound NameN-naphthalen-2-yl-N-[4-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthren-2-amine
PubChem CID129256072
Molecular FormulaC60H39NS
Molecular Weight806.05 g/mol
Exact Mass805.28
IUPAC NameN-naphthalen-2-yl-N-[4-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthren-2-amine
SMILESc1ccc(-c2ccc(-c3cccc4c3sc3c(-c5cccc(-c6ccc(N(c7ccc8ccccc8c7)c7ccc8c(ccc9ccccc98)c7)cc6)c5)cccc34)cc2)cc1
InChIInChI=1S/C60H39NS/c1-2-11-40(12-3-1)42-23-25-45(26-24-42)55-19-9-21-57-58-22-10-20-56(60(58)62-59(55)57)48-17-8-16-46(37-48)43-29-32-50(33-30-43)61(51-34-31-41-13-4-5-15-47(41)38-51)52-35-36-54-49(39-52)28-27-44-14-6-7-18-53(44)54/h1-39H
InChIKeyRTCDHWOPVGAIGC-UHFFFAOYSA-N
XLogP17.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.05
LogP ≤ 517.65
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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Frequently Asked Questions

What is the IUPAC name of N-naphthalen-2-yl-N-[4-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthren-2-amine?
The IUPAC name of N-naphthalen-2-yl-N-[4-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthren-2-amine (CID 129256072) is N-naphthalen-2-yl-N-[4-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthren-2-amine.
What is the SMILES notation for N-naphthalen-2-yl-N-[4-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthren-2-amine?
The canonical SMILES for N-naphthalen-2-yl-N-[4-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthren-2-amine is c1ccc(-c2ccc(-c3cccc4c3sc3c(-c5cccc(-c6ccc(N(c7ccc8ccccc8c7)c7ccc8c(ccc9ccccc98)c7)cc6)c5)cccc34)cc2)cc1.
What is the InChIKey of N-naphthalen-2-yl-N-[4-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthren-2-amine?
The InChIKey is RTCDHWOPVGAIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39NS/c1-2-11-40(12-3-1)42-23-25-45(26-24-42)55-19-9-21-57-58-22-10-20-56(60(58)62-59(55)57)48-17-8-16-46(37-48)43-29-32-50(33-30-43)61(51-34-31-41-13-4-5-15-47(41)38-51)52-35-36-54-49(39-52)28-27-44-14-6-7-18-53(44)54/h1-39H.
What are the key properties of N-naphthalen-2-yl-N-[4-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthren-2-amine?
N-naphthalen-2-yl-N-[4-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthren-2-amine has a molecular weight of 806.05 g/mol, XLogP of 17.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-2-yl-N-[4-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthren-2-amine is sourced from PubChem (CID 129256072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).