6-N,18-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine

C70H42N2O2S2 — CID 162475631

IUPAC6-N,18-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine
SMILESc1ccc(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2ccc3c(c2)sc2ccc4c(ccc5sc6cc(N(c7ccccc7)c7ccc(-c8cccc9c8oc8ccccc89)cc7)ccc6c54)c23)cc1
InChIInChI=1S/C70H42N2O2S2/c1-3-13-45(14-4-1)71(47-29-25-43(26-30-47)51-19-11-21-57-53-17-7-9-23-61(53)73-69(51)57)49-33-35-59-65(41-49)75-63-39-37-56-55(67(59)63)38-40-64-68(56)60-36-34-50(42-66(60)76-64)72(46-15-5-2-6-16-46)48-31-27-44(28-32-48)52-20-12-22-58-54-18-8-10-24-62(54)74-70(52)58/h1-42H
InChIKeyBZZVESWUVAZCAY-UHFFFAOYSA-N
MW1007.25 g/mol
LogP21.65
Rot. Bonds8

About 6-N,18-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine

6-N,18-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine (PubChem CID 162475631) has the molecular formula C70H42N2O2S2 and a molecular weight of 1007.25 g/mol. Its IUPAC name is 6-N,18-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine.

Molecular Properties

Compound Name6-N,18-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine
PubChem CID162475631
Molecular FormulaC70H42N2O2S2
Molecular Weight1007.25 g/mol
Exact Mass1006.27
IUPAC Name6-N,18-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine
SMILESc1ccc(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2ccc3c(c2)sc2ccc4c(ccc5sc6cc(N(c7ccccc7)c7ccc(-c8cccc9c8oc8ccccc89)cc7)ccc6c54)c23)cc1
InChIInChI=1S/C70H42N2O2S2/c1-3-13-45(14-4-1)71(47-29-25-43(26-30-47)51-19-11-21-57-53-17-7-9-23-61(53)73-69(51)57)49-33-35-59-65(41-49)75-63-39-37-56-55(67(59)63)38-40-64-68(56)60-36-34-50(42-66(60)76-64)72(46-15-5-2-6-16-46)48-31-27-44(28-32-48)52-20-12-22-58-54-18-8-10-24-62(54)74-70(52)58/h1-42H
InChIKeyBZZVESWUVAZCAY-UHFFFAOYSA-N
XLogP21.65
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.25
LogP ≤ 521.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-N,18-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine with MolForge

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Related Compounds

N-(4-dibenzofuran-4-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-4-yl-N-phenylaniline
CID 170040489
N-(4-dibenzofuran-4-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170039350
N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-3-phenylaniline
CID 170040555
N-(3-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170039767
N-(3-dibenzofuran-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine
CID 171411343
N-(4-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine
CID 165074759
1-N,4-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59022075
4-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-N-phenylaniline
CID 59022085
N,N-bis(4-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzothiol-9-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)naphtho[2,1-b][1]benzothiol-9-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
CID 165019538
N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 165031929
6-N,18-N-di(dibenzofuran-2-yl)-6-N,18-N-bis(4-phenylphenyl)-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine
CID 162475623
N,N-bis(4-dibenzofuran-4-ylphenyl)-3-dibenzothiophen-2-ylaniline
CID 118428236

Frequently Asked Questions

What is the IUPAC name of 6-N,18-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine?
The IUPAC name of 6-N,18-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine (CID 162475631) is 6-N,18-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine.
What is the SMILES notation for 6-N,18-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine?
The canonical SMILES for 6-N,18-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine is c1ccc(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2ccc3c(c2)sc2ccc4c(ccc5sc6cc(N(c7ccccc7)c7ccc(-c8cccc9c8oc8ccccc89)cc7)ccc6c54)c23)cc1.
What is the InChIKey of 6-N,18-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine?
The InChIKey is BZZVESWUVAZCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42N2O2S2/c1-3-13-45(14-4-1)71(47-29-25-43(26-30-47)51-19-11-21-57-53-17-7-9-23-61(53)73-69(51)57)49-33-35-59-65(41-49)75-63-39-37-56-55(67(59)63)38-40-64-68(56)60-36-34-50(42-66(60)76-64)72(46-15-5-2-6-16-46)48-31-27-44(28-32-48)52-20-12-22-58-54-18-8-10-24-62(54)74-70(52)58/h1-42H.
What are the key properties of 6-N,18-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine?
6-N,18-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine has a molecular weight of 1007.25 g/mol, XLogP of 21.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,18-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine is sourced from PubChem (CID 162475631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).