N-[4-[14-(4-tert-butylphenyl)-22-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine;ethane

C86H63N3S2 — CID 145380823

IUPACN-[4-[14-(4-tert-butylphenyl)-22-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine;ethane
SMILESCC.CC(C)(C)c1ccc(-c2cc3c4cc5ccc(-c6ccc(N(c7ccccc7)c7cccc8c7sc7ccccc78)cc6)cc5cc4n4c5cc6cc(-c7ccc(N(c8ccccc8)c8cccc9c8sc8ccccc89)cc7)ccc6cc5c(c2)c34)cc1
InChIInChI=1S/C84H57N3S2.C2H6/c1-84(2,3)62-38-32-54(33-39-62)61-48-73-71-46-57-30-28-55(52-34-40-65(41-35-52)85(63-16-6-4-7-17-63)75-24-14-22-69-67-20-10-12-26-79(67)88-82(69)75)44-59(57)50-77(71)87-78-51-60-45-56(29-31-58(60)47-72(78)74(49-61)81(73)87)53-36-42-66(43-37-53)86(64-18-8-5-9-19-64)76-25-15-23-70-68-21-11-13-27-80(68)89-83(70)76;1-2/h4-51H,1-3H3;1-2H3
InChIKeyYFWWWEXNBFQYEN-UHFFFAOYSA-N
MW1202.60 g/mol
LogP26.14
Rot. Bonds9

About N-[4-[14-(4-tert-butylphenyl)-22-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine;ethane

N-[4-[14-(4-tert-butylphenyl)-22-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine;ethane (PubChem CID 145380823) has the molecular formula C86H63N3S2 and a molecular weight of 1202.60 g/mol. Its IUPAC name is N-[4-[14-(4-tert-butylphenyl)-22-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine;ethane.

Molecular Properties

Compound NameN-[4-[14-(4-tert-butylphenyl)-22-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine;ethane
PubChem CID145380823
Molecular FormulaC86H63N3S2
Molecular Weight1202.60 g/mol
Exact Mass1201.45
IUPAC NameN-[4-[14-(4-tert-butylphenyl)-22-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine;ethane
SMILESCC.CC(C)(C)c1ccc(-c2cc3c4cc5ccc(-c6ccc(N(c7ccccc7)c7cccc8c7sc7ccccc78)cc6)cc5cc4n4c5cc6cc(-c7ccc(N(c8ccccc8)c8cccc9c8sc8ccccc89)cc7)ccc6cc5c(c2)c34)cc1
InChIInChI=1S/C84H57N3S2.C2H6/c1-84(2,3)62-38-32-54(33-39-62)61-48-73-71-46-57-30-28-55(52-34-40-65(41-35-52)85(63-16-6-4-7-17-63)75-24-14-22-69-67-20-10-12-26-79(67)88-82(69)75)44-59(57)50-77(71)87-78-51-60-45-56(29-31-58(60)47-72(78)74(49-61)81(73)87)53-36-42-66(43-37-53)86(64-18-8-5-9-19-64)76-25-15-23-70-68-21-11-13-27-80(68)89-83(70)76;1-2/h4-51H,1-3H3;1-2H3
InChIKeyYFWWWEXNBFQYEN-UHFFFAOYSA-N
XLogP26.14
TPSA10.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001202.60
LogP ≤ 526.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[4-[14-(4-tert-butylphenyl)-22-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine;ethane with MolForge

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Related Compounds

N-[3-[22-[3-(N-dibenzofuran-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzofuran-4-amine;N-[3-[22-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 161160579
N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 166566107
N-[4-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]-N-dibenzothiophen-4-yldibenzothiophen-4-amine
CID 140711508
14-dibenzofuran-2-yl-6-N,22-N-di(dibenzofuran-4-yl)-6-N,22-N-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine;6-N,6-N,22-N,22-N-tetrakis(4-tert-butylphenyl)-14-dibenzofuran-2-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine
CID 158754876
18,28-bis(4-tert-butylphenyl)-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene;14-dibenzofuran-2-yl-6-N,22-N-di(dibenzofuran-4-yl)-6-N,22-N-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine;18,28-di(dibenzofuran-2-yl)-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene;18,28-diphenyl-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene
CID 159115311
14-(4-tert-butylphenyl)-6-N,22-N-diphenyl-6-N,22-N-bis(4-trimethylsilylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine
CID 140863215
N-[3-[17-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 147686983
14-tert-butyl-6,22-bis(4-tert-butylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-tert-butyl-6,22-di(dibenzofuran-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-tert-butyl-6,22-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;6-N,22-N-di(dibenzofuran-4-yl)-6-N,22-N-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene-6,22-diamine;6-N,6-N,22-N,22-N-tetrakis(4-tert-butylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene-6,22-diamine
CID 159265747
N,N-bis(4-tert-butylphenyl)-22-methyl-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-amine
CID 158830142
N-[4-[23-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-3,18-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-8-yl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 138745116
N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 147452405
N-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine
CID 138718885

Frequently Asked Questions

What is the IUPAC name of N-[4-[14-(4-tert-butylphenyl)-22-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine;ethane?
The IUPAC name of N-[4-[14-(4-tert-butylphenyl)-22-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine;ethane (CID 145380823) is N-[4-[14-(4-tert-butylphenyl)-22-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine;ethane.
What is the SMILES notation for N-[4-[14-(4-tert-butylphenyl)-22-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine;ethane?
The canonical SMILES for N-[4-[14-(4-tert-butylphenyl)-22-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine;ethane is CC.CC(C)(C)c1ccc(-c2cc3c4cc5ccc(-c6ccc(N(c7ccccc7)c7cccc8c7sc7ccccc78)cc6)cc5cc4n4c5cc6cc(-c7ccc(N(c8ccccc8)c8cccc9c8sc8ccccc89)cc7)ccc6cc5c(c2)c34)cc1.
What is the InChIKey of N-[4-[14-(4-tert-butylphenyl)-22-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine;ethane?
The InChIKey is YFWWWEXNBFQYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H57N3S2.C2H6/c1-84(2,3)62-38-32-54(33-39-62)61-48-73-71-46-57-30-28-55(52-34-40-65(41-35-52)85(63-16-6-4-7-17-63)75-24-14-22-69-67-20-10-12-26-79(67)88-82(69)75)44-59(57)50-77(71)87-78-51-60-45-56(29-31-58(60)47-72(78)74(49-61)81(73)87)53-36-42-66(43-37-53)86(64-18-8-5-9-19-64)76-25-15-23-70-68-21-11-13-27-80(68)89-83(70)76;1-2/h4-51H,1-3H3;1-2H3.
What are the key properties of N-[4-[14-(4-tert-butylphenyl)-22-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine;ethane?
N-[4-[14-(4-tert-butylphenyl)-22-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine;ethane has a molecular weight of 1202.60 g/mol, XLogP of 26.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[14-(4-tert-butylphenyl)-22-[4-(N-dibenzothiophen-4-ylanilino)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine;ethane is sourced from PubChem (CID 145380823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).