N-(7-cyclohexylphenanthren-2-yl)-N-dibenzothiophen-1-yldibenzofuran-3-amine

C44H33NOS — CID 163627167

IUPACN-(7-cyclohexylphenanthren-2-yl)-N-dibenzothiophen-1-yldibenzofuran-3-amine
SMILESc1ccc2c(c1)oc1cc(N(c3ccc4c(ccc5cc(C6CCCCC6)ccc54)c3)c3cccc4sc5ccccc5c34)ccc12
InChIInChI=1S/C44H33NOS/c1-2-9-28(10-3-1)29-19-22-34-30(25-29)17-18-31-26-32(20-23-35(31)34)45(33-21-24-37-36-11-4-6-14-40(36)46-41(37)27-33)39-13-8-16-43-44(39)38-12-5-7-15-42(38)47-43/h4-8,11-28H,1-3,9-10H2
InChIKeyXNAIPAJPQCAGMQ-UHFFFAOYSA-N
MW623.82 g/mol
LogP13.78
Rot. Bonds4

About N-(7-cyclohexylphenanthren-2-yl)-N-dibenzothiophen-1-yldibenzofuran-3-amine

N-(7-cyclohexylphenanthren-2-yl)-N-dibenzothiophen-1-yldibenzofuran-3-amine (PubChem CID 163627167) has the molecular formula C44H33NOS and a molecular weight of 623.82 g/mol. Its IUPAC name is N-(7-cyclohexylphenanthren-2-yl)-N-dibenzothiophen-1-yldibenzofuran-3-amine.

Molecular Properties

Compound NameN-(7-cyclohexylphenanthren-2-yl)-N-dibenzothiophen-1-yldibenzofuran-3-amine
PubChem CID163627167
Molecular FormulaC44H33NOS
Molecular Weight623.82 g/mol
Exact Mass623.23
IUPAC NameN-(7-cyclohexylphenanthren-2-yl)-N-dibenzothiophen-1-yldibenzofuran-3-amine
SMILESc1ccc2c(c1)oc1cc(N(c3ccc4c(ccc5cc(C6CCCCC6)ccc54)c3)c3cccc4sc5ccccc5c34)ccc12
InChIInChI=1S/C44H33NOS/c1-2-9-28(10-3-1)29-19-22-34-30(25-29)17-18-31-26-32(20-23-35(31)34)45(33-21-24-37-36-11-4-6-14-40(36)46-41(37)27-33)39-13-8-16-43-44(39)38-12-5-7-15-42(38)47-43/h4-8,11-28H,1-3,9-10H2
InChIKeyXNAIPAJPQCAGMQ-UHFFFAOYSA-N
XLogP13.78
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.82
LogP ≤ 513.78
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-(7-cyclohexylphenanthren-2-yl)-N-dibenzothiophen-4-yldibenzofuran-2-amine;N-dibenzothiophen-4-yl-N-[4-(4-fluorophenyl)phenyl]dibenzofuran-2-amine;N-dibenzothiophen-4-yl-N-(6-phenylnaphthalen-2-yl)dibenzofuran-2-amine;N-dibenzothiophen-4-yl-N-(7-phenylphenanthren-2-yl)dibenzofuran-2-amine
CID 163425294
N,N-bis(4-cyclohexylphenyl)dibenzofuran-1-amine;N,N-bis(4-cyclohexylphenyl)dibenzothiophen-3-amine;N,N-bis(4-cyclohexylphenyl)dibenzothiophen-4-amine
CID 160564474
7-N-dibenzothiophen-1-yl-7-N-naphthalen-2-yl-2-N,2-N-diphenyldibenzofuran-2,7-diamine
CID 155172930
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine
CID 170300824
N-dibenzothiophen-1-yl-N-(4-triphenylen-2-ylphenyl)dibenzofuran-3-amine
CID 163564489
1-N-dibenzofuran-3-yl-1-N,8-N,8-N-triphenyldibenzothiophene-1,8-diamine
CID 146580399
N-dibenzofuran-1-yl-N-phenyl-22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine;N-dibenzothiophen-1-yl-N-phenyl-22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine;N,N-diphenyl-22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine
CID 164975456
2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-3-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)aniline
CID 170300542
N-(4-phenylphenyl)-N-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-yl)dibenzofuran-3-amine
CID 161049326
1-N-dibenzofuran-3-yl-7-N,7-N-diphenyl-1-N-(4-phenylphenyl)dibenzothiophene-1,7-diamine
CID 146574153
7-N-dibenzofuran-3-yl-7-N-(4-naphthalen-2-ylphenyl)-1-N,1-N-diphenyldibenzothiophene-1,7-diamine
CID 146574115
N-dibenzofuran-1-yl-N-phenyl-3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-amine;N-dibenzothiophen-1-yl-N-phenyl-3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-amine;N,N-diphenyl-3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-amine
CID 165091586

Frequently Asked Questions

What is the IUPAC name of N-(7-cyclohexylphenanthren-2-yl)-N-dibenzothiophen-1-yldibenzofuran-3-amine?
The IUPAC name of N-(7-cyclohexylphenanthren-2-yl)-N-dibenzothiophen-1-yldibenzofuran-3-amine (CID 163627167) is N-(7-cyclohexylphenanthren-2-yl)-N-dibenzothiophen-1-yldibenzofuran-3-amine.
What is the SMILES notation for N-(7-cyclohexylphenanthren-2-yl)-N-dibenzothiophen-1-yldibenzofuran-3-amine?
The canonical SMILES for N-(7-cyclohexylphenanthren-2-yl)-N-dibenzothiophen-1-yldibenzofuran-3-amine is c1ccc2c(c1)oc1cc(N(c3ccc4c(ccc5cc(C6CCCCC6)ccc54)c3)c3cccc4sc5ccccc5c34)ccc12.
What is the InChIKey of N-(7-cyclohexylphenanthren-2-yl)-N-dibenzothiophen-1-yldibenzofuran-3-amine?
The InChIKey is XNAIPAJPQCAGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33NOS/c1-2-9-28(10-3-1)29-19-22-34-30(25-29)17-18-31-26-32(20-23-35(31)34)45(33-21-24-37-36-11-4-6-14-40(36)46-41(37)27-33)39-13-8-16-43-44(39)38-12-5-7-15-42(38)47-43/h4-8,11-28H,1-3,9-10H2.
What are the key properties of N-(7-cyclohexylphenanthren-2-yl)-N-dibenzothiophen-1-yldibenzofuran-3-amine?
N-(7-cyclohexylphenanthren-2-yl)-N-dibenzothiophen-1-yldibenzofuran-3-amine has a molecular weight of 623.82 g/mol, XLogP of 13.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-cyclohexylphenanthren-2-yl)-N-dibenzothiophen-1-yldibenzofuran-3-amine is sourced from PubChem (CID 163627167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).