N-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]-N-(6-cyclohexa-1,5-dien-1-yl-1,2,5,6-tetrahydronaphthalen-2-yl)-6-cyclohex-2-en-1-yldibenzothiophen-4-amine

C52H45NOS — CID 167397288

IUPACN-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]-N-(6-cyclohexa-1,5-dien-1-yl-1,2,5,6-tetrahydronaphthalen-2-yl)-6-cyclohex-2-en-1-yldibenzothiophen-4-amine
SMILESC1=CC(C2C=CC3=C(C=CC(N(c4ccc(C5=C6Oc7ccccc7C6CC=C5)cc4)c4cccc5c4sc4c(C6C=CCCC6)cccc45)C3)C2)=CCC1
InChIInChI=1S/C52H45NOS/c1-3-12-34(13-4-1)37-24-25-39-33-41(31-28-38(39)32-37)53(40-29-26-36(27-30-40)42-17-9-19-45-44-16-7-8-23-49(44)54-50(42)45)48-22-11-21-47-46-20-10-18-43(51(46)55-52(47)48)35-14-5-2-6-15-35/h3,5,7-14,16-18,20-31,35,37,41,45H,1-2,4,6,15,19,32-33H2
InChIKeyDDRZHBGXZAMPGG-UHFFFAOYSA-N
MW732.01 g/mol
LogP14.34
Rot. Bonds6

About N-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]-N-(6-cyclohexa-1,5-dien-1-yl-1,2,5,6-tetrahydronaphthalen-2-yl)-6-cyclohex-2-en-1-yldibenzothiophen-4-amine

N-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]-N-(6-cyclohexa-1,5-dien-1-yl-1,2,5,6-tetrahydronaphthalen-2-yl)-6-cyclohex-2-en-1-yldibenzothiophen-4-amine (PubChem CID 167397288) has the molecular formula C52H45NOS and a molecular weight of 732.01 g/mol. Its IUPAC name is N-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]-N-(6-cyclohexa-1,5-dien-1-yl-1,2,5,6-tetrahydronaphthalen-2-yl)-6-cyclohex-2-en-1-yldibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]-N-(6-cyclohexa-1,5-dien-1-yl-1,2,5,6-tetrahydronaphthalen-2-yl)-6-cyclohex-2-en-1-yldibenzothiophen-4-amine
PubChem CID167397288
Molecular FormulaC52H45NOS
Molecular Weight732.01 g/mol
Exact Mass731.32
IUPAC NameN-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]-N-(6-cyclohexa-1,5-dien-1-yl-1,2,5,6-tetrahydronaphthalen-2-yl)-6-cyclohex-2-en-1-yldibenzothiophen-4-amine
SMILESC1=CC(C2C=CC3=C(C=CC(N(c4ccc(C5=C6Oc7ccccc7C6CC=C5)cc4)c4cccc5c4sc4c(C6C=CCCC6)cccc45)C3)C2)=CCC1
InChIInChI=1S/C52H45NOS/c1-3-12-34(13-4-1)37-24-25-39-33-41(31-28-38(39)32-37)53(40-29-26-36(27-30-40)42-17-9-19-45-44-16-7-8-23-49(44)54-50(42)45)48-22-11-21-47-46-20-10-18-43(51(46)55-52(47)48)35-14-5-2-6-15-35/h3,5,7-14,16-18,20-31,35,37,41,45H,1-2,4,6,15,19,32-33H2
InChIKeyDDRZHBGXZAMPGG-UHFFFAOYSA-N
XLogP14.34
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.01
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]-N-[4-(2,3-dihydrophenanthren-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-2,3,8,9-tetrahydrodibenzothiophen-4-amine
CID 167396274
N-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]-N-(6-phenyl-2,3-dihydrodibenzothiophen-4-yl)dibenzofuran-3-amine
CID 167397352
N-[4-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]phenyl]-N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-phenylaniline
CID 130390524
2-(1,9b-dihydrodibenzofuran-4-yl)-N-(2-dibenzofuran-4-ylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170300280
4-(1,6,7,9b-tetrahydrodibenzothiophen-4-yl)-N-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-(5-phenyl-3,4,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline
CID 69090419
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenyl-6,6a-dihydronaphtho[1,2-b][1]benzofuran-1-amine
CID 170228880
1-N,6-N-bis(1,9b-dihydrodibenzofuran-4-yl)-3,8-bis(3-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 174299251
N-[(2Z,4E)-4-[9-(1,9b-dihydrodibenzofuran-4-yl)carbazol-3-yl]octa-2,4,7-trienyl]-4-(1-benzothiophen-2-yl)-N-[4-(1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]aniline
CID 137469356
4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene
CID 139307562
1-N-cyclohexa-2,4-dien-1-yl-7-N-dibenzofuran-3-yl-1-N-(6-methylcyclohexen-1-yl)-7-N-(3-phenylphenyl)dibenzothiophene-1,7-diamine
CID 154955268
N-[4-(2-carbazol-9-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-[4-(2-phenylcyclohexa-1,5-dien-1-yl)phenyl]dibenzothiophen-4-amine
CID 155396571
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-8-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 167253427

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]-N-(6-cyclohexa-1,5-dien-1-yl-1,2,5,6-tetrahydronaphthalen-2-yl)-6-cyclohex-2-en-1-yldibenzothiophen-4-amine?
The IUPAC name of N-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]-N-(6-cyclohexa-1,5-dien-1-yl-1,2,5,6-tetrahydronaphthalen-2-yl)-6-cyclohex-2-en-1-yldibenzothiophen-4-amine (CID 167397288) is N-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]-N-(6-cyclohexa-1,5-dien-1-yl-1,2,5,6-tetrahydronaphthalen-2-yl)-6-cyclohex-2-en-1-yldibenzothiophen-4-amine.
What is the SMILES notation for N-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]-N-(6-cyclohexa-1,5-dien-1-yl-1,2,5,6-tetrahydronaphthalen-2-yl)-6-cyclohex-2-en-1-yldibenzothiophen-4-amine?
The canonical SMILES for N-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]-N-(6-cyclohexa-1,5-dien-1-yl-1,2,5,6-tetrahydronaphthalen-2-yl)-6-cyclohex-2-en-1-yldibenzothiophen-4-amine is C1=CC(C2C=CC3=C(C=CC(N(c4ccc(C5=C6Oc7ccccc7C6CC=C5)cc4)c4cccc5c4sc4c(C6C=CCCC6)cccc45)C3)C2)=CCC1.
What is the InChIKey of N-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]-N-(6-cyclohexa-1,5-dien-1-yl-1,2,5,6-tetrahydronaphthalen-2-yl)-6-cyclohex-2-en-1-yldibenzothiophen-4-amine?
The InChIKey is DDRZHBGXZAMPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H45NOS/c1-3-12-34(13-4-1)37-24-25-39-33-41(31-28-38(39)32-37)53(40-29-26-36(27-30-40)42-17-9-19-45-44-16-7-8-23-49(44)54-50(42)45)48-22-11-21-47-46-20-10-18-43(51(46)55-52(47)48)35-14-5-2-6-15-35/h3,5,7-14,16-18,20-31,35,37,41,45H,1-2,4,6,15,19,32-33H2.
What are the key properties of N-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]-N-(6-cyclohexa-1,5-dien-1-yl-1,2,5,6-tetrahydronaphthalen-2-yl)-6-cyclohex-2-en-1-yldibenzothiophen-4-amine?
N-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]-N-(6-cyclohexa-1,5-dien-1-yl-1,2,5,6-tetrahydronaphthalen-2-yl)-6-cyclohex-2-en-1-yldibenzothiophen-4-amine has a molecular weight of 732.01 g/mol, XLogP of 14.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]-N-(6-cyclohexa-1,5-dien-1-yl-1,2,5,6-tetrahydronaphthalen-2-yl)-6-cyclohex-2-en-1-yldibenzothiophen-4-amine is sourced from PubChem (CID 167397288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).