ethane;N-[4-(9H-fluoren-1-yl)phenyl]-4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]aniline;prop-1-ene

C66H54N2S — CID 144660962

IUPACethane;N-[4-(9H-fluoren-1-yl)phenyl]-4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]aniline;prop-1-ene
SMILESC1=C(c2cccc3c2sc2c3ccc3c2c2ccccc2n3-c2ccccc2)CCC(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cccc4c3Cc3ccccc3-4)cc2)=C1.C=CC.CC
InChIInChI=1S/C61H42N2S.C3H6.C2H6/c1-3-13-40(14-4-1)41-25-31-46(32-26-41)62(47-33-27-42(28-34-47)49-20-11-22-52-50-18-8-7-15-44(50)39-56(49)52)48-35-29-43(30-36-48)51-21-12-23-53-54-37-38-58-59(61(54)64-60(51)53)55-19-9-10-24-57(55)63(58)45-16-5-2-6-17-45;1-3-2;1-2/h1-29,31-35,37-38H,30,36,39H2;3H,1H2,2H3;1-2H3
InChIKeyTWYMPQGWZJJKHJ-UHFFFAOYSA-N
MW907.24 g/mol
LogP19.17
Rot. Bonds7

About ethane;N-[4-(9H-fluoren-1-yl)phenyl]-4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]aniline;prop-1-ene

ethane;N-[4-(9H-fluoren-1-yl)phenyl]-4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]aniline;prop-1-ene (PubChem CID 144660962) has the molecular formula C66H54N2S and a molecular weight of 907.24 g/mol. Its IUPAC name is ethane;N-[4-(9H-fluoren-1-yl)phenyl]-4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]aniline;prop-1-ene.

Molecular Properties

Compound Nameethane;N-[4-(9H-fluoren-1-yl)phenyl]-4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]aniline;prop-1-ene
PubChem CID144660962
Molecular FormulaC66H54N2S
Molecular Weight907.24 g/mol
Exact Mass906.40
IUPAC Nameethane;N-[4-(9H-fluoren-1-yl)phenyl]-4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]aniline;prop-1-ene
SMILESC1=C(c2cccc3c2sc2c3ccc3c2c2ccccc2n3-c2ccccc2)CCC(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cccc4c3Cc3ccccc3-4)cc2)=C1.C=CC.CC
InChIInChI=1S/C61H42N2S.C3H6.C2H6/c1-3-13-40(14-4-1)41-25-31-46(32-26-41)62(47-33-27-42(28-34-47)49-20-11-22-52-50-18-8-7-15-44(50)39-56(49)52)48-35-29-43(30-36-48)51-21-12-23-53-54-37-38-58-59(61(54)64-60(51)53)55-19-9-10-24-57(55)63(58)45-16-5-2-6-17-45;1-3-2;1-2/h1-29,31-35,37-38H,30,36,39H2;3H,1H2,2H3;1-2H3
InChIKeyTWYMPQGWZJJKHJ-UHFFFAOYSA-N
XLogP19.17
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.24
LogP ≤ 519.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;N-[4-(9H-fluoren-1-yl)phenyl]-4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]aniline;prop-1-ene with MolForge

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Related Compounds

(Z)-but-2-ene;4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 145021121
N,4-diphenyl-N-[4-[24-[4-(N-(4-phenylphenyl)anilino)phenyl]-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]phenyl]aniline
CID 118651790
7-[4-(9H-fluoren-1-yl)phenyl]-2,5-diphenylindolo[2,3-b]carbazole
CID 126580464
9-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 126598546
4-(3-dibenzothiophen-4-ylphenyl)-N-[4-[3-(3-fluorocarbazol-9-yl)phenyl]phenyl]-N-(4-phenylcyclohexa-1,3-dien-1-yl)aniline
CID 169073621
9-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)carbazol-2-amine
CID 145377441
5-(4-dibenzothiophen-4-ylphenyl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;2-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 158127290
N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 150047610
9-[4-(8-phenyl-9H-fluoren-1-yl)phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 134488216
8-(2,3-dimethylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-9H-fluoren-2-amine
CID 155776465
4-phenyl-N-[4-[8-(9-phenylcarbazol-2-yl)-9H-fluoren-1-yl]phenyl]-N-(4-phenylphenyl)aniline
CID 147428000
N-[4-(9H-fluoren-1-yl)phenyl]-4-(9-phenylcarbazol-3-yl)aniline
CID 155138336

Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-(9H-fluoren-1-yl)phenyl]-4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]aniline;prop-1-ene?
The IUPAC name of ethane;N-[4-(9H-fluoren-1-yl)phenyl]-4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]aniline;prop-1-ene (CID 144660962) is ethane;N-[4-(9H-fluoren-1-yl)phenyl]-4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]aniline;prop-1-ene.
What is the SMILES notation for ethane;N-[4-(9H-fluoren-1-yl)phenyl]-4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]aniline;prop-1-ene?
The canonical SMILES for ethane;N-[4-(9H-fluoren-1-yl)phenyl]-4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]aniline;prop-1-ene is C1=C(c2cccc3c2sc2c3ccc3c2c2ccccc2n3-c2ccccc2)CCC(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cccc4c3Cc3ccccc3-4)cc2)=C1.C=CC.CC.
What is the InChIKey of ethane;N-[4-(9H-fluoren-1-yl)phenyl]-4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]aniline;prop-1-ene?
The InChIKey is TWYMPQGWZJJKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N2S.C3H6.C2H6/c1-3-13-40(14-4-1)41-25-31-46(32-26-41)62(47-33-27-42(28-34-47)49-20-11-22-52-50-18-8-7-15-44(50)39-56(49)52)48-35-29-43(30-36-48)51-21-12-23-53-54-37-38-58-59(61(54)64-60(51)53)55-19-9-10-24-57(55)63(58)45-16-5-2-6-17-45;1-3-2;1-2/h1-29,31-35,37-38H,30,36,39H2;3H,1H2,2H3;1-2H3.
What are the key properties of ethane;N-[4-(9H-fluoren-1-yl)phenyl]-4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]aniline;prop-1-ene?
ethane;N-[4-(9H-fluoren-1-yl)phenyl]-4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]aniline;prop-1-ene has a molecular weight of 907.24 g/mol, XLogP of 19.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-(9H-fluoren-1-yl)phenyl]-4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)cyclohexa-1,3-dien-1-yl]aniline;prop-1-ene is sourced from PubChem (CID 144660962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).