N-phenanthren-2-yl-N-[4-[3-(12-phenylnaphtho[1,2-b]indolizin-9-yl)phenyl]phenyl]dibenzothiophen-2-amine

C60H38N2S — CID 146508817

IUPACN-phenanthren-2-yl-N-[4-[3-(12-phenylnaphtho[1,2-b]indolizin-9-yl)phenyl]phenyl]dibenzothiophen-2-amine
SMILESc1ccc(-c2c3c4ccccc4ccc3n3cc(-c4cccc(-c5ccc(N(c6ccc7c(ccc8ccccc87)c6)c6ccc7sc8ccccc8c7c6)cc5)c4)ccc23)cc1
InChIInChI=1S/C60H38N2S/c1-2-13-42(14-3-1)59-55-33-26-46(38-61(55)56-32-25-41-12-5-7-18-52(41)60(56)59)44-16-10-15-43(35-44)39-23-27-47(28-24-39)62(49-30-34-58-54(37-49)53-19-8-9-20-57(53)63-58)48-29-31-51-45(36-48)22-21-40-11-4-6-17-50(40)51/h1-38H
InChIKeyDFIDXKIHUOUIGF-UHFFFAOYSA-N
MW819.05 g/mol
LogP17.39
Rot. Bonds6

About N-phenanthren-2-yl-N-[4-[3-(12-phenylnaphtho[1,2-b]indolizin-9-yl)phenyl]phenyl]dibenzothiophen-2-amine

N-phenanthren-2-yl-N-[4-[3-(12-phenylnaphtho[1,2-b]indolizin-9-yl)phenyl]phenyl]dibenzothiophen-2-amine (PubChem CID 146508817) has the molecular formula C60H38N2S and a molecular weight of 819.05 g/mol. Its IUPAC name is N-phenanthren-2-yl-N-[4-[3-(12-phenylnaphtho[1,2-b]indolizin-9-yl)phenyl]phenyl]dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-phenanthren-2-yl-N-[4-[3-(12-phenylnaphtho[1,2-b]indolizin-9-yl)phenyl]phenyl]dibenzothiophen-2-amine
PubChem CID146508817
Molecular FormulaC60H38N2S
Molecular Weight819.05 g/mol
Exact Mass818.28
IUPAC NameN-phenanthren-2-yl-N-[4-[3-(12-phenylnaphtho[1,2-b]indolizin-9-yl)phenyl]phenyl]dibenzothiophen-2-amine
SMILESc1ccc(-c2c3c4ccccc4ccc3n3cc(-c4cccc(-c5ccc(N(c6ccc7c(ccc8ccccc87)c6)c6ccc7sc8ccccc8c7c6)cc5)c4)ccc23)cc1
InChIInChI=1S/C60H38N2S/c1-2-13-42(14-3-1)59-55-33-26-46(38-61(55)56-32-25-41-12-5-7-18-52(41)60(56)59)44-16-10-15-43(35-44)39-23-27-47(28-24-39)62(49-30-34-58-54(37-49)53-19-8-9-20-57(53)63-58)48-29-31-51-45(36-48)22-21-40-11-4-6-17-50(40)51/h1-38H
InChIKeyDFIDXKIHUOUIGF-UHFFFAOYSA-N
XLogP17.39
TPSA7.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.05
LogP ≤ 517.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-phenanthren-2-yl-N-[4-[3-(12-phenylindolo[1,2-b]isoquinolin-1-yl)phenyl]phenyl]dibenzothiophen-2-amine
CID 146508524
N-phenanthren-2-yl-N-[4-[3-(7-phenylindolo[1,2-a]quinolin-8-yl)phenyl]phenyl]dibenzothiophen-2-amine
CID 146508832
N-phenanthren-2-yl-N-[4-[3-(21-phenyl-15-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,16,18,20-decaen-3-yl)phenyl]phenyl]dibenzothiophen-2-amine
CID 146508949
N-[4-(12-phenylnaphtho[1,2-b]indolizin-2-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-2-amine
CID 146508802
N-naphthalen-2-yl-N-[4-(3-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 118405870
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392916
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-phenanthren-2-yldibenzothiophen-2-amine
CID 169062832
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 167182893
N-[3-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177100484
N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;4-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]aniline
CID 157402984
N-(3,5-diphenylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-2-amine
CID 166566179
N-(4-benzo[c]phenanthren-2-ylphenyl)-3-dibenzothiophen-2-yl-N-phenylaniline
CID 167183579

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-2-yl-N-[4-[3-(12-phenylnaphtho[1,2-b]indolizin-9-yl)phenyl]phenyl]dibenzothiophen-2-amine?
The IUPAC name of N-phenanthren-2-yl-N-[4-[3-(12-phenylnaphtho[1,2-b]indolizin-9-yl)phenyl]phenyl]dibenzothiophen-2-amine (CID 146508817) is N-phenanthren-2-yl-N-[4-[3-(12-phenylnaphtho[1,2-b]indolizin-9-yl)phenyl]phenyl]dibenzothiophen-2-amine.
What is the SMILES notation for N-phenanthren-2-yl-N-[4-[3-(12-phenylnaphtho[1,2-b]indolizin-9-yl)phenyl]phenyl]dibenzothiophen-2-amine?
The canonical SMILES for N-phenanthren-2-yl-N-[4-[3-(12-phenylnaphtho[1,2-b]indolizin-9-yl)phenyl]phenyl]dibenzothiophen-2-amine is c1ccc(-c2c3c4ccccc4ccc3n3cc(-c4cccc(-c5ccc(N(c6ccc7c(ccc8ccccc87)c6)c6ccc7sc8ccccc8c7c6)cc5)c4)ccc23)cc1.
What is the InChIKey of N-phenanthren-2-yl-N-[4-[3-(12-phenylnaphtho[1,2-b]indolizin-9-yl)phenyl]phenyl]dibenzothiophen-2-amine?
The InChIKey is DFIDXKIHUOUIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N2S/c1-2-13-42(14-3-1)59-55-33-26-46(38-61(55)56-32-25-41-12-5-7-18-52(41)60(56)59)44-16-10-15-43(35-44)39-23-27-47(28-24-39)62(49-30-34-58-54(37-49)53-19-8-9-20-57(53)63-58)48-29-31-51-45(36-48)22-21-40-11-4-6-17-50(40)51/h1-38H.
What are the key properties of N-phenanthren-2-yl-N-[4-[3-(12-phenylnaphtho[1,2-b]indolizin-9-yl)phenyl]phenyl]dibenzothiophen-2-amine?
N-phenanthren-2-yl-N-[4-[3-(12-phenylnaphtho[1,2-b]indolizin-9-yl)phenyl]phenyl]dibenzothiophen-2-amine has a molecular weight of 819.05 g/mol, XLogP of 17.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-2-yl-N-[4-[3-(12-phenylnaphtho[1,2-b]indolizin-9-yl)phenyl]phenyl]dibenzothiophen-2-amine is sourced from PubChem (CID 146508817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).