N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine

C43H31NS — CID 129118397

IUPACN,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine
SMILESCC(C)c1cccc2c1sc1c(N(c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)cccc12
InChIInChI=1S/C43H31NS/c1-27(2)30-21-11-22-37-38-23-12-24-39(43(38)45-42(30)37)44(40-25-28-13-3-5-15-31(28)33-17-7-9-19-35(33)40)41-26-29-14-4-6-16-32(29)34-18-8-10-20-36(34)41/h3-27H,1-2H3
InChIKeyXNMQUPVBOOZRNM-UHFFFAOYSA-N
MW593.80 g/mol
LogP13.26
Rot. Bonds4

About N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine

N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine (PubChem CID 129118397) has the molecular formula C43H31NS and a molecular weight of 593.80 g/mol. Its IUPAC name is N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine.

Molecular Properties

Compound NameN,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine
PubChem CID129118397
Molecular FormulaC43H31NS
Molecular Weight593.80 g/mol
Exact Mass593.22
IUPAC NameN,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine
SMILESCC(C)c1cccc2c1sc1c(N(c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)cccc12
InChIInChI=1S/C43H31NS/c1-27(2)30-21-11-22-37-38-23-12-24-39(43(38)45-42(30)37)44(40-25-28-13-3-5-15-31(28)33-17-7-9-19-35(33)40)41-26-29-14-4-6-16-32(29)34-18-8-10-20-36(34)41/h3-27H,1-2H3
InChIKeyXNMQUPVBOOZRNM-UHFFFAOYSA-N
XLogP13.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.80
LogP ≤ 513.26
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-(2-ethylphenyl)-N-methyl-6-propan-2-yldibenzothiophen-4-amine
CID 138651513
N-(3,5-diphenylphenyl)-N-phenanthren-9-yldibenzothiophen-4-amine
CID 155304688
N,6-dimethyl-N-(2-propan-2-ylphenyl)dibenzothiophen-4-amine
CID 134528013
N,N-di(phenanthren-9-yl)dibenzothiophen-1-amine;N,N-di(phenanthren-9-yl)dibenzothiophen-2-amine;N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine;N,N-di(phenanthren-9-yl)dibenzothiophen-4-amine
CID 158475347
N-phenanthren-9-yl-N-propan-2-ylphenanthren-9-amine
CID 59308162
[2-[naphthalen-1-yl(phenanthren-9-yl)amino]phenyl]boronic acid
CID 141468575
1-propan-2-ylphenanthrene
CID 12628671
1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-di(dibenzothiophen-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 87618830
N-methyl-N-naphthalen-1-ylphenanthren-9-amine
CID 18740121
N-dibenzothiophen-4-yl-N-phenanthren-9-yl-1-phenyldibenzofuran-4-amine
CID 171434504
N-methyl-N-(2-propan-2-ylphenyl)-6-(trifluoromethyl)dibenzothiophen-4-amine
CID 134528053
N-dibenzothiophen-4-yl-N-[4-[4-[di(dibenzothiophen-4-yl)amino]phenyl]phenyl]dibenzothiophen-4-amine;N-[4-[4-[dibenzothiophen-2-yl(phenanthren-9-yl)amino]phenyl]phenyl]-N-phenanthren-9-yldibenzothiophen-2-amine;N-[4-[4-[dibenzothiophen-4-yl(phenanthren-9-yl)amino]phenyl]phenyl]-N-phenanthren-9-yldibenzothiophen-4-amine;N-[4-[4-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine;1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-diphenylbenzene-1,3-diamine;1-N,4-N-di(dibenzothiophen-2-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 158061684

Frequently Asked Questions

What is the IUPAC name of N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine?
The IUPAC name of N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine (CID 129118397) is N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine.
What is the SMILES notation for N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine?
The canonical SMILES for N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine is CC(C)c1cccc2c1sc1c(N(c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)cccc12.
What is the InChIKey of N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine?
The InChIKey is XNMQUPVBOOZRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31NS/c1-27(2)30-21-11-22-37-38-23-12-24-39(43(38)45-42(30)37)44(40-25-28-13-3-5-15-31(28)33-17-7-9-19-35(33)40)41-26-29-14-4-6-16-32(29)34-18-8-10-20-36(34)41/h3-27H,1-2H3.
What are the key properties of N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine?
N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine has a molecular weight of 593.80 g/mol, XLogP of 13.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine is sourced from PubChem (CID 129118397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).