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

C60H46N2OS2 — CID 137469356

IUPACN-[(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
SMILESC=CC/C=C(\C=C/CN(C1=CCC(c2cc3ccccc3s2)C=C1)c1ccc(-c2cc3ccccc3s2)cc1)c1ccc2c(c1)c1ccccc1n2C1=C2Oc3ccccc3C2CC=C1
InChIInChI=1S/C60H46N2OS2/c1-2-3-14-40(43-30-35-53-51(37-43)48-18-6-8-21-52(48)62(53)54-22-12-20-50-49-19-7-9-23-55(49)63-60(50)54)17-13-36-61(46-31-26-41(27-32-46)58-38-44-15-4-10-24-56(44)64-58)47-33-28-42(29-34-47)59-39-45-16-5-11-25-57(45)65-59/h2,4-19,21-28,30-35,37-39,42,50H,1,3,20,29,36H2/b17-13-,40-14+
InChIKeyICCCAJHAQAMSJU-REXKQWSBSA-N
MW875.17 g/mol
LogP16.85
Rot. Bonds11

About 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

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 (PubChem CID 137469356) has the molecular formula C60H46N2OS2 and a molecular weight of 875.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID137469356
Molecular FormulaC60H46N2OS2
Molecular Weight875.17 g/mol
Exact Mass874.31
IUPAC NameN-[(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
SMILESC=CC/C=C(\C=C/CN(C1=CCC(c2cc3ccccc3s2)C=C1)c1ccc(-c2cc3ccccc3s2)cc1)c1ccc2c(c1)c1ccccc1n2C1=C2Oc3ccccc3C2CC=C1
InChIInChI=1S/C60H46N2OS2/c1-2-3-14-40(43-30-35-53-51(37-43)48-18-6-8-21-52(48)62(53)54-22-12-20-50-49-19-7-9-23-55(49)63-60(50)54)17-13-36-61(46-31-26-41(27-32-46)58-38-44-15-4-10-24-56(44)64-58)47-33-28-42(29-34-47)59-39-45-16-5-11-25-57(45)65-59/h2,4-19,21-28,30-35,37-39,42,50H,1,3,20,29,36H2/b17-13-,40-14+
InChIKeyICCCAJHAQAMSJU-REXKQWSBSA-N
XLogP16.85
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.17
LogP ≤ 516.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

9-[9-[4-(1,9b-dihydrodibenzofuran-4-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole
CID 166952634
2-N-[(E)-2-[4-[[(4S)-4-(4,5-dihydro-1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-[(2Z,4E)-4-(4,5-dihydro-1-benzothiophen-2-yl)hexa-2,4-dienyl]amino]phenyl]prop-1-enyl]-2-N-phenylcyclohexa-3,5-diene-1,2-diamine
CID 166960217
(E,3E)-2-[4-[5-[4-(1-benzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]thiophen-2-yl]phenyl]-3-cyclohexa-2,4-dien-1-ylideneprop-1-en-1-amine
CID 143851052
N-[4-(2-carbazol-9-ylphenyl)cyclohexa-1,5-dien-1-yl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 155396661
4-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-N-(4-naphthalen-2-ylphenyl)-N-[3-(9-phenylcarbazol-4-yl)cyclohexa-1,5-dien-1-yl]aniline
CID 167195787
2-carbazol-9-yl-N-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-N-phenyldibenzothiophen-4-amine
CID 156521111
N-[4-[4-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-4-phenylaniline
CID 118405496
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenyl-6,6a-dihydronaphtho[1,2-b][1]benzofuran-1-amine
CID 170228880
N-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)aniline
CID 164744498
N-[4-(4-benzo[a]carbazol-11-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
CID 129311507
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-benzothiophen-2-yl)phenyl]-4-(4-dibenzofuran-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 164744723

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC/C=C(\C=C/CN(C1=CCC(c2cc3ccccc3s2)C=C1)c1ccc(-c2cc3ccccc3s2)cc1)c1ccc2c(c1)c1ccccc1n2C1=C2Oc3ccccc3C2CC=C1.
What is the InChIKey of 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?
The InChIKey is ICCCAJHAQAMSJU-REXKQWSBSA-N. The full InChI is InChI=1S/C60H46N2OS2/c1-2-3-14-40(43-30-35-53-51(37-43)48-18-6-8-21-52(48)62(53)54-22-12-20-50-49-19-7-9-23-55(49)63-60(50)54)17-13-36-61(46-31-26-41(27-32-46)58-38-44-15-4-10-24-56(44)64-58)47-33-28-42(29-34-47)59-39-45-16-5-11-25-57(45)65-59/h2,4-19,21-28,30-35,37-39,42,50H,1,3,20,29,36H2/b17-13-,40-14+.
What are the key properties of 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?
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 has a molecular weight of 875.17 g/mol, XLogP of 16.85, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137469356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).