18-N-[4-(1-adamantyl)phenyl]-18-N-dibenzothiophen-3-yl-3-N,3-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine

C59H52N2S — CID 171404125

IUPAC18-N-[4-(1-adamantyl)phenyl]-18-N-dibenzothiophen-3-yl-3-N,3-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc3c2C24c5c(cccc5N(c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)c5ccc6c(c5)sc5ccccc56)CC2CCC4C3)cc1
InChIInChI=1S/C59H52N2S/c1-3-13-46(14-4-1)60(47-15-5-2-6-16-47)52-18-9-11-41-32-44-21-22-45-33-42-12-10-19-53(57(42)59(44,45)56(41)52)61(49-27-28-51-50-17-7-8-20-54(50)62-55(51)34-49)48-25-23-43(24-26-48)58-35-38-29-39(36-58)31-40(30-38)37-58/h1-20,23-28,34,38-40,44-45H,21-22,29-33,35-37H2
InChIKeyODVXLWQTTMILKT-UHFFFAOYSA-N
MW821.15 g/mol
LogP15.89
Rot. Bonds7

About 18-N-[4-(1-adamantyl)phenyl]-18-N-dibenzothiophen-3-yl-3-N,3-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine

18-N-[4-(1-adamantyl)phenyl]-18-N-dibenzothiophen-3-yl-3-N,3-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine (PubChem CID 171404125) has the molecular formula C59H52N2S and a molecular weight of 821.15 g/mol. Its IUPAC name is 18-N-[4-(1-adamantyl)phenyl]-18-N-dibenzothiophen-3-yl-3-N,3-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine.

Molecular Properties

Compound Name18-N-[4-(1-adamantyl)phenyl]-18-N-dibenzothiophen-3-yl-3-N,3-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine
PubChem CID171404125
Molecular FormulaC59H52N2S
Molecular Weight821.15 g/mol
Exact Mass820.39
IUPAC Name18-N-[4-(1-adamantyl)phenyl]-18-N-dibenzothiophen-3-yl-3-N,3-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc3c2C24c5c(cccc5N(c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)c5ccc6c(c5)sc5ccccc56)CC2CCC4C3)cc1
InChIInChI=1S/C59H52N2S/c1-3-13-46(14-4-1)60(47-15-5-2-6-16-47)52-18-9-11-41-32-44-21-22-45-33-42-12-10-19-53(57(42)59(44,45)56(41)52)61(49-27-28-51-50-17-7-8-20-54(50)62-55(51)34-49)48-25-23-43(24-26-48)58-35-38-29-39(36-58)31-40(30-38)37-58/h1-20,23-28,34,38-40,44-45H,21-22,29-33,35-37H2
InChIKeyODVXLWQTTMILKT-UHFFFAOYSA-N
XLogP15.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.15
LogP ≤ 515.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 18-N-[4-(1-adamantyl)phenyl]-18-N-dibenzothiophen-3-yl-3-N,3-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine with MolForge

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Related Compounds

N-[4-[4-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
CID 155421602
18-N-dibenzothiophen-3-yl-3-N,3-N-diphenyl-18-N-[1-(4-phenylphenyl)naphthalen-2-yl]pentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine
CID 171404354
3-N-[4-(1-adamantyl)phenyl]-18-N-(9,9-dimethyl-5-phenylfluoren-2-yl)-3-N,18-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine
CID 171404029
3-N,18-N-diphenyl-18-N-(9-phenylcarbazol-2-yl)-3-N-[4-(8-tricyclo[4.3.1.03,8]decanyl)phenyl]pentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine
CID 171404138
2-N-[4-(1-adamantyl)phenyl]-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 164768059
N-[4-(1-adamantyl)phenyl]-N-[4-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-3-amine
CID 169028373
1-N-dibenzothiophen-3-yl-1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-ylpyrene-1,6-diamine
CID 166050424
6-N-[4-(1-adamantyl)phenyl]-2-N,2-N,6-N-triphenyldibenzofuran-2,6-diamine
CID 164768089
N-phenyl-N-spiro[adamantane-2,9'-fluorene]-1'-yldibenzofuran-2-amine;N-phenyl-N-spiro[adamantane-2,9'-fluorene]-1'-yldibenzofuran-3-amine;N-phenyl-N-spiro[adamantane-2,9'-fluorene]-1'-yldibenzothiophen-2-amine;N-phenyl-N-spiro[adamantane-2,9'-fluorene]-1'-yldibenzothiophen-3-amine
CID 163870746
(3R)-4-N-dibenzothiophen-3-yl-4-N,4-N'-diphenyl-4-N'-(2-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diamine
CID 170780214
18-N-(9H-fluoren-2-yl)-3-N,3-N-diphenyl-18-N-(3-phenylphenyl)pentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine
CID 171403889
3-N-(9H-fluoren-2-yl)-3-N,18-N-diphenyl-18-N-(3-phenylphenyl)pentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine
CID 171404188

Frequently Asked Questions

What is the IUPAC name of 18-N-[4-(1-adamantyl)phenyl]-18-N-dibenzothiophen-3-yl-3-N,3-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine?
The IUPAC name of 18-N-[4-(1-adamantyl)phenyl]-18-N-dibenzothiophen-3-yl-3-N,3-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine (CID 171404125) is 18-N-[4-(1-adamantyl)phenyl]-18-N-dibenzothiophen-3-yl-3-N,3-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine.
What is the SMILES notation for 18-N-[4-(1-adamantyl)phenyl]-18-N-dibenzothiophen-3-yl-3-N,3-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine?
The canonical SMILES for 18-N-[4-(1-adamantyl)phenyl]-18-N-dibenzothiophen-3-yl-3-N,3-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine is c1ccc(N(c2ccccc2)c2cccc3c2C24c5c(cccc5N(c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)c5ccc6c(c5)sc5ccccc56)CC2CCC4C3)cc1.
What is the InChIKey of 18-N-[4-(1-adamantyl)phenyl]-18-N-dibenzothiophen-3-yl-3-N,3-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine?
The InChIKey is ODVXLWQTTMILKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H52N2S/c1-3-13-46(14-4-1)60(47-15-5-2-6-16-47)52-18-9-11-41-32-44-21-22-45-33-42-12-10-19-53(57(42)59(44,45)56(41)52)61(49-27-28-51-50-17-7-8-20-54(50)62-55(51)34-49)48-25-23-43(24-26-48)58-35-38-29-39(36-58)31-40(30-38)37-58/h1-20,23-28,34,38-40,44-45H,21-22,29-33,35-37H2.
What are the key properties of 18-N-[4-(1-adamantyl)phenyl]-18-N-dibenzothiophen-3-yl-3-N,3-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine?
18-N-[4-(1-adamantyl)phenyl]-18-N-dibenzothiophen-3-yl-3-N,3-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine has a molecular weight of 821.15 g/mol, XLogP of 15.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-N-[4-(1-adamantyl)phenyl]-18-N-dibenzothiophen-3-yl-3-N,3-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine is sourced from PubChem (CID 171404125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).