N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-amine

C50H49NO — CID 170543221

IUPACN-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-amine
SMILESCC1(C)c2cc(N(c3ccc(C4CC5CCC4C5)cc3)c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)ccc2-c2cc3c(cc21)oc1ccccc13
InChIInChI=1S/C50H49NO/c1-49(2)45-24-39(17-18-40(45)43-25-44-41-5-3-4-6-47(41)52-48(44)26-46(43)49)51(37-13-9-34(10-14-37)42-23-30-7-8-35(42)22-30)38-15-11-36(12-16-38)50-27-31-19-32(28-50)21-33(20-31)29-50/h3-6,9-18,24-26,30-33,35,42H,7-8,19-23,27-29H2,1-2H3
InChIKeySXCYSNFKAUXYIS-UHFFFAOYSA-N
MW679.95 g/mol
LogP13.73
Rot. Bonds5

About N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-amine

N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-amine (PubChem CID 170543221) has the molecular formula C50H49NO and a molecular weight of 679.95 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-amine.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-amine
PubChem CID170543221
Molecular FormulaC50H49NO
Molecular Weight679.95 g/mol
Exact Mass679.38
IUPAC NameN-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-amine
SMILESCC1(C)c2cc(N(c3ccc(C4CC5CCC4C5)cc3)c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)ccc2-c2cc3c(cc21)oc1ccccc13
InChIInChI=1S/C50H49NO/c1-49(2)45-24-39(17-18-40(45)43-25-44-41-5-3-4-6-47(41)52-48(44)26-46(43)49)51(37-13-9-34(10-14-37)42-23-30-7-8-35(42)22-30)38-15-11-36(12-16-38)50-27-31-19-32(28-50)21-33(20-31)29-50/h3-6,9-18,24-26,30-33,35,42H,7-8,19-23,27-29H2,1-2H3
InChIKeySXCYSNFKAUXYIS-UHFFFAOYSA-N
XLogP13.73
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.95
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-5,11,11-trimethylindeno[1,2-b]carbazol-9-amine
CID 170543069
N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12',12'-dimethylspiro[cyclopentane-1,6'-indeno[1,2-b]fluorene]-2'-amine
CID 170543114
N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-5-phenylfluoren-2-amine
CID 168738714
7-N-[4-(1-adamantyl)phenyl]-3-N,7-N-bis(9,9-dimethylfluoren-2-yl)-3-N-[4-(6-tricyclo[4.3.1.03,8]decanyl)phenyl]dibenzofuran-3,7-diamine
CID 163640998
N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,14,14-trimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine
CID 170543265
N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-11,11-dimethyl-2,5-diphenylindeno[1,2-b]carbazol-9-amine
CID 170543173
N-[4-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]phenyl]-N-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-2-amine
CID 165165088
5-N-[4-(1-adamantyl)phenyl]-11-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-5-N-(9,9-dimethylfluoren-2-yl)-11-N-phenyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-diamine
CID 170660747
N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 165165049
N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 165165071
N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-3-naphthalen-2-ylfluoren-2-amine
CID 168738626
N,N-bis[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-12,12-dimethylfluoreno[1,2-b][1]benzothiol-2-amine
CID 170543273

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-amine?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-amine (CID 170543221) is N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-amine.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-amine?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-amine is CC1(C)c2cc(N(c3ccc(C4CC5CCC4C5)cc3)c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)ccc2-c2cc3c(cc21)oc1ccccc13.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-amine?
The InChIKey is SXCYSNFKAUXYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H49NO/c1-49(2)45-24-39(17-18-40(45)43-25-44-41-5-3-4-6-47(41)52-48(44)26-46(43)49)51(37-13-9-34(10-14-37)42-23-30-7-8-35(42)22-30)38-15-11-36(12-16-38)50-27-31-19-32(28-50)21-33(20-31)29-50/h3-6,9-18,24-26,30-33,35,42H,7-8,19-23,27-29H2,1-2H3.
What are the key properties of N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-amine?
N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-amine has a molecular weight of 679.95 g/mol, XLogP of 13.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]-N-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-amine is sourced from PubChem (CID 170543221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).