N-(9,9,9a-trimethyl-4aH-fluoren-2-yl)-6a,7,7-trimethyl-N-(4-phenylphenyl)-11bH-fluoreno[5,6-b][1]benzofuran-9-amine

C50H45NO — CID 118486839

IUPACN-(9,9,9a-trimethyl-4aH-fluoren-2-yl)-6a,7,7-trimethyl-N-(4-phenylphenyl)-11bH-fluoreno[5,6-b][1]benzofuran-9-amine
SMILESCC1(C)c2ccccc2C2C=CC(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)C3(C)C=Cc5c(oc6ccccc56)C43)=CC21C
InChIInChI=1S/C50H45NO/c1-47(2)41-18-12-10-17-39(41)42-27-25-36(31-50(42,47)6)51(34-22-20-33(21-23-34)32-14-8-7-9-15-32)35-24-26-40-43(30-35)48(3,4)49(5)29-28-38-37-16-11-13-19-44(37)52-46(38)45(40)49/h7-31,42,45H,1-6H3
InChIKeySOVUMCOROLCAMI-UHFFFAOYSA-N
MW675.92 g/mol
LogP13.23
Rot. Bonds4

About N-(9,9,9a-trimethyl-4aH-fluoren-2-yl)-6a,7,7-trimethyl-N-(4-phenylphenyl)-11bH-fluoreno[5,6-b][1]benzofuran-9-amine

N-(9,9,9a-trimethyl-4aH-fluoren-2-yl)-6a,7,7-trimethyl-N-(4-phenylphenyl)-11bH-fluoreno[5,6-b][1]benzofuran-9-amine (PubChem CID 118486839) has the molecular formula C50H45NO and a molecular weight of 675.92 g/mol. Its IUPAC name is N-(9,9,9a-trimethyl-4aH-fluoren-2-yl)-6a,7,7-trimethyl-N-(4-phenylphenyl)-11bH-fluoreno[5,6-b][1]benzofuran-9-amine.

Molecular Properties

Compound NameN-(9,9,9a-trimethyl-4aH-fluoren-2-yl)-6a,7,7-trimethyl-N-(4-phenylphenyl)-11bH-fluoreno[5,6-b][1]benzofuran-9-amine
PubChem CID118486839
Molecular FormulaC50H45NO
Molecular Weight675.92 g/mol
Exact Mass675.35
IUPAC NameN-(9,9,9a-trimethyl-4aH-fluoren-2-yl)-6a,7,7-trimethyl-N-(4-phenylphenyl)-11bH-fluoreno[5,6-b][1]benzofuran-9-amine
SMILESCC1(C)c2ccccc2C2C=CC(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)C3(C)C=Cc5c(oc6ccccc56)C43)=CC21C
InChIInChI=1S/C50H45NO/c1-47(2)41-18-12-10-17-39(41)42-27-25-36(31-50(42,47)6)51(34-22-20-33(21-23-34)32-14-8-7-9-15-32)35-24-26-40-43(30-35)48(3,4)49(5)29-28-38-37-16-11-13-19-44(37)52-46(38)45(40)49/h7-31,42,45H,1-6H3
InChIKeySOVUMCOROLCAMI-UHFFFAOYSA-N
XLogP13.23
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.92
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-(9,9,9a-trimethyl-4aH-fluoren-2-yl)-6a,7,7-trimethyl-N-(4-phenylphenyl)-11bH-fluoreno[5,6-b][1]benzofuran-9-amine with MolForge

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Related Compounds

N-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 166820061
N-(9,9-dimethyl-4,4a-dihydrofluoren-2-yl)-5-(3-phenylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-amine
CID 167143221
N-[4-(6-dibenzofuran-1-yl-1,1,2,2,3,3-hexamethylinden-5-yl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 170567754
N-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-N-[4-[4-[3-[4-[7-[4-(4-dibenzofuran-3-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]-9,9-dimethylfluoren-2-yl]phenyl]phenyl]phenyl]phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine
CID 139504762
7-dibenzofuran-2-yl-9,9-dimethyl-N,N-bis[4-(3-phenylphenyl)phenyl]fluoren-2-amine;7-dibenzofuran-2-yl-9,9-dimethyl-N,N-bis[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 157073472
N,N-bis(4-dibenzofuran-2-ylphenyl)-9,9-dimethyl-7-phenylfluoren-2-amine;N,N-bis(4-dibenzofuran-2-ylphenyl)-4-(4-phenylphenyl)aniline;4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 159396574
N-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 67964274
3-(3-methyl-1-benzofuran-2-yl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline
CID 170526399
3-phenyl-N-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 170400196
N-(9,9-dimethyl-5-phenylfluoren-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 177095674
N-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 67964212
N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-7-phenylfluoren-2-amine
CID 67964252

Frequently Asked Questions

What is the IUPAC name of N-(9,9,9a-trimethyl-4aH-fluoren-2-yl)-6a,7,7-trimethyl-N-(4-phenylphenyl)-11bH-fluoreno[5,6-b][1]benzofuran-9-amine?
The IUPAC name of N-(9,9,9a-trimethyl-4aH-fluoren-2-yl)-6a,7,7-trimethyl-N-(4-phenylphenyl)-11bH-fluoreno[5,6-b][1]benzofuran-9-amine (CID 118486839) is N-(9,9,9a-trimethyl-4aH-fluoren-2-yl)-6a,7,7-trimethyl-N-(4-phenylphenyl)-11bH-fluoreno[5,6-b][1]benzofuran-9-amine.
What is the SMILES notation for N-(9,9,9a-trimethyl-4aH-fluoren-2-yl)-6a,7,7-trimethyl-N-(4-phenylphenyl)-11bH-fluoreno[5,6-b][1]benzofuran-9-amine?
The canonical SMILES for N-(9,9,9a-trimethyl-4aH-fluoren-2-yl)-6a,7,7-trimethyl-N-(4-phenylphenyl)-11bH-fluoreno[5,6-b][1]benzofuran-9-amine is CC1(C)c2ccccc2C2C=CC(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)C3(C)C=Cc5c(oc6ccccc56)C43)=CC21C.
What is the InChIKey of N-(9,9,9a-trimethyl-4aH-fluoren-2-yl)-6a,7,7-trimethyl-N-(4-phenylphenyl)-11bH-fluoreno[5,6-b][1]benzofuran-9-amine?
The InChIKey is SOVUMCOROLCAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45NO/c1-47(2)41-18-12-10-17-39(41)42-27-25-36(31-50(42,47)6)51(34-22-20-33(21-23-34)32-14-8-7-9-15-32)35-24-26-40-43(30-35)48(3,4)49(5)29-28-38-37-16-11-13-19-44(37)52-46(38)45(40)49/h7-31,42,45H,1-6H3.
What are the key properties of N-(9,9,9a-trimethyl-4aH-fluoren-2-yl)-6a,7,7-trimethyl-N-(4-phenylphenyl)-11bH-fluoreno[5,6-b][1]benzofuran-9-amine?
N-(9,9,9a-trimethyl-4aH-fluoren-2-yl)-6a,7,7-trimethyl-N-(4-phenylphenyl)-11bH-fluoreno[5,6-b][1]benzofuran-9-amine has a molecular weight of 675.92 g/mol, XLogP of 13.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9,9a-trimethyl-4aH-fluoren-2-yl)-6a,7,7-trimethyl-N-(4-phenylphenyl)-11bH-fluoreno[5,6-b][1]benzofuran-9-amine is sourced from PubChem (CID 118486839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).