4-(3,4-dihydrodibenzothiophen-1-yl)-N-[4-(10-ethenyl-9-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaen-14-yl)phenyl]-N-(4-phenylphenyl)aniline;ethane

C55H44N2S — CID 145354935

IUPAC4-(3,4-dihydrodibenzothiophen-1-yl)-N-[4-(10-ethenyl-9-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaen-14-yl)phenyl]-N-(4-phenylphenyl)aniline;ethane
SMILESC=Cc1c(C)n2c3ccccc3c3c(-c4ccc(N(c5ccc(C6=CCCc7sc8ccccc8c76)cc5)c5ccc(-c6ccccc6)cc5)cc4)ccc1c32.CC
InChIInChI=1S/C53H38N2S.C2H6/c1-3-42-34(2)54-48-17-9-7-14-46(48)52-44(32-33-45(42)53(52)54)38-24-30-41(31-25-38)55(39-26-20-36(21-27-39)35-12-5-4-6-13-35)40-28-22-37(23-29-40)43-16-11-19-50-51(43)47-15-8-10-18-49(47)56-50;1-2/h3-10,12-18,20-33H,1,11,19H2,2H3;1-2H3
InChIKeyPPZINDXPQJZSHJ-UHFFFAOYSA-N
MW765.04 g/mol
LogP16.06
Rot. Bonds7

About 4-(3,4-dihydrodibenzothiophen-1-yl)-N-[4-(10-ethenyl-9-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaen-14-yl)phenyl]-N-(4-phenylphenyl)aniline;ethane

4-(3,4-dihydrodibenzothiophen-1-yl)-N-[4-(10-ethenyl-9-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaen-14-yl)phenyl]-N-(4-phenylphenyl)aniline;ethane (PubChem CID 145354935) has the molecular formula C55H44N2S and a molecular weight of 765.04 g/mol. Its IUPAC name is 4-(3,4-dihydrodibenzothiophen-1-yl)-N-[4-(10-ethenyl-9-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaen-14-yl)phenyl]-N-(4-phenylphenyl)aniline;ethane.

Molecular Properties

Compound Name4-(3,4-dihydrodibenzothiophen-1-yl)-N-[4-(10-ethenyl-9-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaen-14-yl)phenyl]-N-(4-phenylphenyl)aniline;ethane
PubChem CID145354935
Molecular FormulaC55H44N2S
Molecular Weight765.04 g/mol
Exact Mass764.32
IUPAC Name4-(3,4-dihydrodibenzothiophen-1-yl)-N-[4-(10-ethenyl-9-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaen-14-yl)phenyl]-N-(4-phenylphenyl)aniline;ethane
SMILESC=Cc1c(C)n2c3ccccc3c3c(-c4ccc(N(c5ccc(C6=CCCc7sc8ccccc8c76)cc5)c5ccc(-c6ccccc6)cc5)cc4)ccc1c32.CC
InChIInChI=1S/C53H38N2S.C2H6/c1-3-42-34(2)54-48-17-9-7-14-46(48)52-44(32-33-45(42)53(52)54)38-24-30-41(31-25-38)55(39-26-20-36(21-27-39)35-12-5-4-6-13-35)40-28-22-37(23-29-40)43-16-11-19-50-51(43)47-15-8-10-18-49(47)56-50;1-2/h3-10,12-18,20-33H,1,11,19H2,2H3;1-2H3
InChIKeyPPZINDXPQJZSHJ-UHFFFAOYSA-N
XLogP16.06
TPSA7.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.04
LogP ≤ 516.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(3,4-dihydrodibenzothiophen-1-yl)-N-[4-(10-ethenyl-9-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaen-14-yl)phenyl]-N-(4-phenylphenyl)aniline;ethane with MolForge

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Related Compounds

N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-yl)phenyl]-4-(9,9-dimethyl-1,2-dihydrofluoren-4-yl)-N-(4-phenylphenyl)aniline
CID 145355018
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)phenyl]-4-[2-ethenyl-3-[(Z)-prop-1-enyl]-4,5-dihydro-1-benzofuran-7-yl]-N-(4-phenylphenyl)aniline
CID 145354548
(Z)-but-2-ene;4-phenyl-N-(4-phenylphenyl)-N-[4-(8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16(21),17,19,22,24-dodecaen-19-yl)phenyl]aniline
CID 145314218
4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-2-methylphenyl]-N-(4-dibenzothiophen-4-ylphenyl)-3-methyl-N-(4-phenylphenyl)aniline
CID 145354452
4-phenyl-N-[4-(21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-3-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 146509245
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 118188127
N-[4-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline;bis((Z)-but-2-ene);ethane
CID 144521052
N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine
CID 118186960
N-[4-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]phenyl]phenyl]-4-methyl-N-(4-phenylphenyl)aniline
CID 123734450
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline;N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-N-(4-dibenzothiophen-3-ylphenyl)-4-(4-phenylphenyl)aniline;N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine
CID 160951895
9-(5-dibenzothiophen-2-yl-2-phenylphenyl)-3-[5-phenyl-9-(4-phenylphenyl)-7,8-dihydrocarbazol-3-yl]carbazole
CID 139319581
N-(4-dibenzothiophen-2-ylphenyl)-N,5,9-triphenylcarbazol-2-amine
CID 169009618

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydrodibenzothiophen-1-yl)-N-[4-(10-ethenyl-9-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaen-14-yl)phenyl]-N-(4-phenylphenyl)aniline;ethane?
The IUPAC name of 4-(3,4-dihydrodibenzothiophen-1-yl)-N-[4-(10-ethenyl-9-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaen-14-yl)phenyl]-N-(4-phenylphenyl)aniline;ethane (CID 145354935) is 4-(3,4-dihydrodibenzothiophen-1-yl)-N-[4-(10-ethenyl-9-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaen-14-yl)phenyl]-N-(4-phenylphenyl)aniline;ethane.
What is the SMILES notation for 4-(3,4-dihydrodibenzothiophen-1-yl)-N-[4-(10-ethenyl-9-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaen-14-yl)phenyl]-N-(4-phenylphenyl)aniline;ethane?
The canonical SMILES for 4-(3,4-dihydrodibenzothiophen-1-yl)-N-[4-(10-ethenyl-9-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaen-14-yl)phenyl]-N-(4-phenylphenyl)aniline;ethane is C=Cc1c(C)n2c3ccccc3c3c(-c4ccc(N(c5ccc(C6=CCCc7sc8ccccc8c76)cc5)c5ccc(-c6ccccc6)cc5)cc4)ccc1c32.CC.
What is the InChIKey of 4-(3,4-dihydrodibenzothiophen-1-yl)-N-[4-(10-ethenyl-9-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaen-14-yl)phenyl]-N-(4-phenylphenyl)aniline;ethane?
The InChIKey is PPZINDXPQJZSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N2S.C2H6/c1-3-42-34(2)54-48-17-9-7-14-46(48)52-44(32-33-45(42)53(52)54)38-24-30-41(31-25-38)55(39-26-20-36(21-27-39)35-12-5-4-6-13-35)40-28-22-37(23-29-40)43-16-11-19-50-51(43)47-15-8-10-18-49(47)56-50;1-2/h3-10,12-18,20-33H,1,11,19H2,2H3;1-2H3.
What are the key properties of 4-(3,4-dihydrodibenzothiophen-1-yl)-N-[4-(10-ethenyl-9-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaen-14-yl)phenyl]-N-(4-phenylphenyl)aniline;ethane?
4-(3,4-dihydrodibenzothiophen-1-yl)-N-[4-(10-ethenyl-9-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaen-14-yl)phenyl]-N-(4-phenylphenyl)aniline;ethane has a molecular weight of 765.04 g/mol, XLogP of 16.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydrodibenzothiophen-1-yl)-N-[4-(10-ethenyl-9-methyl-8-azatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,9,11(15),12-heptaen-14-yl)phenyl]-N-(4-phenylphenyl)aniline;ethane is sourced from PubChem (CID 145354935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).