N-[3-[17'-[3-[N-(3,4-dihydrodibenzothiophen-4-yl)anilino]phenyl]spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]phenyl]-N-phenyldibenzothiophen-4-amine

C85H54N2S2 — CID 164938452

IUPACN-[3-[17'-[3-[N-(3,4-dihydrodibenzothiophen-4-yl)anilino]phenyl]spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]phenyl]-N-phenyldibenzothiophen-4-amine
SMILESC1=Cc2c(sc3ccccc23)C(N(c2ccccc2)c2cccc(-c3ccc4c5c(ccc4c3)-c3ccc4cc(-c6cccc(N(c7ccccc7)c7cccc8c7sc7ccccc78)c6)ccc4c3C53c4ccccc4-c4c3ccc3ccccc43)c2)C1
InChIInChI=1S/C85H54N2S2/c1-3-22-60(23-4-1)86(76-35-17-32-71-67-29-10-13-37-78(67)88-83(71)76)62-26-15-20-54(51-62)56-39-44-65-58(49-56)41-46-69-70-47-42-59-50-57(40-45-66(59)82(70)85(81(65)69)74-34-12-9-31-73(74)80-64-28-8-7-19-53(64)43-48-75(80)85)55-21-16-27-63(52-55)87(61-24-5-2-6-25-61)77-36-18-33-72-68-30-11-14-38-79(68)89-84(72)77/h1-35,37-52,77H,36H2
InChIKeyDEONNIIKCBMZPC-UHFFFAOYSA-N
MW1167.51 g/mol
LogP24.17
Rot. Bonds8

About N-[3-[17'-[3-[N-(3,4-dihydrodibenzothiophen-4-yl)anilino]phenyl]spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]phenyl]-N-phenyldibenzothiophen-4-amine

N-[3-[17'-[3-[N-(3,4-dihydrodibenzothiophen-4-yl)anilino]phenyl]spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]phenyl]-N-phenyldibenzothiophen-4-amine (PubChem CID 164938452) has the molecular formula C85H54N2S2 and a molecular weight of 1167.51 g/mol. Its IUPAC name is N-[3-[17'-[3-[N-(3,4-dihydrodibenzothiophen-4-yl)anilino]phenyl]spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]phenyl]-N-phenyldibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[3-[17'-[3-[N-(3,4-dihydrodibenzothiophen-4-yl)anilino]phenyl]spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]phenyl]-N-phenyldibenzothiophen-4-amine
PubChem CID164938452
Molecular FormulaC85H54N2S2
Molecular Weight1167.51 g/mol
Exact Mass1166.37
IUPAC NameN-[3-[17'-[3-[N-(3,4-dihydrodibenzothiophen-4-yl)anilino]phenyl]spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]phenyl]-N-phenyldibenzothiophen-4-amine
SMILESC1=Cc2c(sc3ccccc23)C(N(c2ccccc2)c2cccc(-c3ccc4c5c(ccc4c3)-c3ccc4cc(-c6cccc(N(c7ccccc7)c7cccc8c7sc7ccccc78)c6)ccc4c3C53c4ccccc4-c4c3ccc3ccccc43)c2)C1
InChIInChI=1S/C85H54N2S2/c1-3-22-60(23-4-1)86(76-35-17-32-71-67-29-10-13-37-78(67)88-83(71)76)62-26-15-20-54(51-62)56-39-44-65-58(49-56)41-46-69-70-47-42-59-50-57(40-45-66(59)82(70)85(81(65)69)74-34-12-9-31-73(74)80-64-28-8-7-19-53(64)43-48-75(80)85)55-21-16-27-63(52-55)87(61-24-5-2-6-25-61)77-36-18-33-72-68-30-11-14-38-79(68)89-84(72)77/h1-35,37-52,77H,36H2
InChIKeyDEONNIIKCBMZPC-UHFFFAOYSA-N
XLogP24.17
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.51
LogP ≤ 524.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[3-[17'-[3-[N-(3,4-dihydrodibenzothiophen-4-yl)anilino]phenyl]spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]phenyl]-N-phenyldibenzothiophen-4-amine with MolForge

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Related Compounds

N-(4-naphthalen-1-ylphenyl)-N-[3-(5-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605660
2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-4-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915366
N-[3-[5'-[3-(N-dibenzofuran-4-ylanilino)phenyl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-yl]phenyl]-N-phenyldibenzofuran-4-amine;N-[3-[5'-[3-(N-dibenzothiophen-4-ylanilino)phenyl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-yl]phenyl]-N-phenyldibenzothiophen-4-amine;N-[4-[5'-[4-(N-dibenzothiophen-4-ylanilino)phenyl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-yl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 158767830
N-[4-[17'-[4-(N-dibenzofuran-4-ylanilino)phenyl]spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]phenyl]-N-phenyldibenzofuran-4-amine
CID 137493510
3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine
CID 167230322
N-(4-naphthalen-2-ylphenyl)-N-phenylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-2-amine
CID 130266206
4-N'-dibenzothiophen-4-yl-4-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-4',6-diamine
CID 168775342
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-2-(4-phenylphenyl)aniline
CID 158744842
N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-N-[4-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-4-amine
CID 166566059
N-[4-(8-phenylnaphthalen-2-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 176590511
N-[2-[2-(N-dibenzothiophen-4-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
CID 167086859
N-[2-[2-(4-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 167086408

Frequently Asked Questions

What is the IUPAC name of N-[3-[17'-[3-[N-(3,4-dihydrodibenzothiophen-4-yl)anilino]phenyl]spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]phenyl]-N-phenyldibenzothiophen-4-amine?
The IUPAC name of N-[3-[17'-[3-[N-(3,4-dihydrodibenzothiophen-4-yl)anilino]phenyl]spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]phenyl]-N-phenyldibenzothiophen-4-amine (CID 164938452) is N-[3-[17'-[3-[N-(3,4-dihydrodibenzothiophen-4-yl)anilino]phenyl]spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]phenyl]-N-phenyldibenzothiophen-4-amine.
What is the SMILES notation for N-[3-[17'-[3-[N-(3,4-dihydrodibenzothiophen-4-yl)anilino]phenyl]spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]phenyl]-N-phenyldibenzothiophen-4-amine?
The canonical SMILES for N-[3-[17'-[3-[N-(3,4-dihydrodibenzothiophen-4-yl)anilino]phenyl]spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]phenyl]-N-phenyldibenzothiophen-4-amine is C1=Cc2c(sc3ccccc23)C(N(c2ccccc2)c2cccc(-c3ccc4c5c(ccc4c3)-c3ccc4cc(-c6cccc(N(c7ccccc7)c7cccc8c7sc7ccccc78)c6)ccc4c3C53c4ccccc4-c4c3ccc3ccccc43)c2)C1.
What is the InChIKey of N-[3-[17'-[3-[N-(3,4-dihydrodibenzothiophen-4-yl)anilino]phenyl]spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]phenyl]-N-phenyldibenzothiophen-4-amine?
The InChIKey is DEONNIIKCBMZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H54N2S2/c1-3-22-60(23-4-1)86(76-35-17-32-71-67-29-10-13-37-78(67)88-83(71)76)62-26-15-20-54(51-62)56-39-44-65-58(49-56)41-46-69-70-47-42-59-50-57(40-45-66(59)82(70)85(81(65)69)74-34-12-9-31-73(74)80-64-28-8-7-19-53(64)43-48-75(80)85)55-21-16-27-63(52-55)87(61-24-5-2-6-25-61)77-36-18-33-72-68-30-11-14-38-79(68)89-84(72)77/h1-35,37-52,77H,36H2.
What are the key properties of N-[3-[17'-[3-[N-(3,4-dihydrodibenzothiophen-4-yl)anilino]phenyl]spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]phenyl]-N-phenyldibenzothiophen-4-amine?
N-[3-[17'-[3-[N-(3,4-dihydrodibenzothiophen-4-yl)anilino]phenyl]spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]phenyl]-N-phenyldibenzothiophen-4-amine has a molecular weight of 1167.51 g/mol, XLogP of 24.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[17'-[3-[N-(3,4-dihydrodibenzothiophen-4-yl)anilino]phenyl]spiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7'-yl]phenyl]-N-phenyldibenzothiophen-4-amine is sourced from PubChem (CID 164938452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).