N-(9,9-dimethyl-1,4b,5,6,7,9a-hexahydrofluoren-4-yl)-9-(4-fluorophenyl)-N-(3-methyl-3,4,5a,9a-tetrahydrodibenzofuran-1-yl)-4a,9a-dihydrocarbazol-3-amine

C46H45FN2O — CID 139297221

IUPACN-(9,9-dimethyl-1,4b,5,6,7,9a-hexahydrofluoren-4-yl)-9-(4-fluorophenyl)-N-(3-methyl-3,4,5a,9a-tetrahydrodibenzofuran-1-yl)-4a,9a-dihydrocarbazol-3-amine
SMILESCC1C=C(N(C2=CC3c4ccccc4N(c4ccc(F)cc4)C3C=C2)C2=C3C4CCCC=C4C(C)(C)C3CC=C2)C2=C(C1)OC1C=CC=CC21
InChIInChI=1S/C46H45FN2O/c1-28-25-41(45-34-13-6-9-18-42(34)50-43(45)26-28)49(40-17-10-15-37-44(40)33-12-4-7-14-36(33)46(37,2)3)31-23-24-39-35(27-31)32-11-5-8-16-38(32)48(39)30-21-19-29(47)20-22-30/h5-6,8-11,13-14,16-25,27-28,33-35,37,39,42H,4,7,12,15,26H2,1-3H3
InChIKeyVESSWXNKHYFTEG-UHFFFAOYSA-N
MW660.88 g/mol
LogP11.10
Rot. Bonds4

About N-(9,9-dimethyl-1,4b,5,6,7,9a-hexahydrofluoren-4-yl)-9-(4-fluorophenyl)-N-(3-methyl-3,4,5a,9a-tetrahydrodibenzofuran-1-yl)-4a,9a-dihydrocarbazol-3-amine

N-(9,9-dimethyl-1,4b,5,6,7,9a-hexahydrofluoren-4-yl)-9-(4-fluorophenyl)-N-(3-methyl-3,4,5a,9a-tetrahydrodibenzofuran-1-yl)-4a,9a-dihydrocarbazol-3-amine (PubChem CID 139297221) has the molecular formula C46H45FN2O and a molecular weight of 660.88 g/mol. Its IUPAC name is N-(9,9-dimethyl-1,4b,5,6,7,9a-hexahydrofluoren-4-yl)-9-(4-fluorophenyl)-N-(3-methyl-3,4,5a,9a-tetrahydrodibenzofuran-1-yl)-4a,9a-dihydrocarbazol-3-amine.

Molecular Properties

Compound NameN-(9,9-dimethyl-1,4b,5,6,7,9a-hexahydrofluoren-4-yl)-9-(4-fluorophenyl)-N-(3-methyl-3,4,5a,9a-tetrahydrodibenzofuran-1-yl)-4a,9a-dihydrocarbazol-3-amine
PubChem CID139297221
Molecular FormulaC46H45FN2O
Molecular Weight660.88 g/mol
Exact Mass660.35
IUPAC NameN-(9,9-dimethyl-1,4b,5,6,7,9a-hexahydrofluoren-4-yl)-9-(4-fluorophenyl)-N-(3-methyl-3,4,5a,9a-tetrahydrodibenzofuran-1-yl)-4a,9a-dihydrocarbazol-3-amine
SMILESCC1C=C(N(C2=CC3c4ccccc4N(c4ccc(F)cc4)C3C=C2)C2=C3C4CCCC=C4C(C)(C)C3CC=C2)C2=C(C1)OC1C=CC=CC21
InChIInChI=1S/C46H45FN2O/c1-28-25-41(45-34-13-6-9-18-42(34)50-43(45)26-28)49(40-17-10-15-37-44(40)33-12-4-7-14-36(33)46(37,2)3)31-23-24-39-35(27-31)32-11-5-8-16-38(32)48(39)30-21-19-29(47)20-22-30/h5-6,8-11,13-14,16-25,27-28,33-35,37,39,42H,4,7,12,15,26H2,1-3H3
InChIKeyVESSWXNKHYFTEG-UHFFFAOYSA-N
XLogP11.10
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.88
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-(9,9-dimethyl-1,4b,5,6,7,9a-hexahydrofluoren-4-yl)-9-(4-fluorophenyl)-N-(3-methyl-3,4,5a,9a-tetrahydrodibenzofuran-1-yl)-4a,9a-dihydrocarbazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethyl-1,4b,5,6,7,9a-hexahydrofluoren-4-yl)-9-(4-fluorophenyl)-N-(3-methyl-3,4,5a,9a-tetrahydrodibenzofuran-1-yl)-4a,9a-dihydrocarbazol-3-amine?
The IUPAC name of N-(9,9-dimethyl-1,4b,5,6,7,9a-hexahydrofluoren-4-yl)-9-(4-fluorophenyl)-N-(3-methyl-3,4,5a,9a-tetrahydrodibenzofuran-1-yl)-4a,9a-dihydrocarbazol-3-amine (CID 139297221) is N-(9,9-dimethyl-1,4b,5,6,7,9a-hexahydrofluoren-4-yl)-9-(4-fluorophenyl)-N-(3-methyl-3,4,5a,9a-tetrahydrodibenzofuran-1-yl)-4a,9a-dihydrocarbazol-3-amine.
What is the SMILES notation for N-(9,9-dimethyl-1,4b,5,6,7,9a-hexahydrofluoren-4-yl)-9-(4-fluorophenyl)-N-(3-methyl-3,4,5a,9a-tetrahydrodibenzofuran-1-yl)-4a,9a-dihydrocarbazol-3-amine?
The canonical SMILES for N-(9,9-dimethyl-1,4b,5,6,7,9a-hexahydrofluoren-4-yl)-9-(4-fluorophenyl)-N-(3-methyl-3,4,5a,9a-tetrahydrodibenzofuran-1-yl)-4a,9a-dihydrocarbazol-3-amine is CC1C=C(N(C2=CC3c4ccccc4N(c4ccc(F)cc4)C3C=C2)C2=C3C4CCCC=C4C(C)(C)C3CC=C2)C2=C(C1)OC1C=CC=CC21.
What is the InChIKey of N-(9,9-dimethyl-1,4b,5,6,7,9a-hexahydrofluoren-4-yl)-9-(4-fluorophenyl)-N-(3-methyl-3,4,5a,9a-tetrahydrodibenzofuran-1-yl)-4a,9a-dihydrocarbazol-3-amine?
The InChIKey is VESSWXNKHYFTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45FN2O/c1-28-25-41(45-34-13-6-9-18-42(34)50-43(45)26-28)49(40-17-10-15-37-44(40)33-12-4-7-14-36(33)46(37,2)3)31-23-24-39-35(27-31)32-11-5-8-16-38(32)48(39)30-21-19-29(47)20-22-30/h5-6,8-11,13-14,16-25,27-28,33-35,37,39,42H,4,7,12,15,26H2,1-3H3.
What are the key properties of N-(9,9-dimethyl-1,4b,5,6,7,9a-hexahydrofluoren-4-yl)-9-(4-fluorophenyl)-N-(3-methyl-3,4,5a,9a-tetrahydrodibenzofuran-1-yl)-4a,9a-dihydrocarbazol-3-amine?
N-(9,9-dimethyl-1,4b,5,6,7,9a-hexahydrofluoren-4-yl)-9-(4-fluorophenyl)-N-(3-methyl-3,4,5a,9a-tetrahydrodibenzofuran-1-yl)-4a,9a-dihydrocarbazol-3-amine has a molecular weight of 660.88 g/mol, XLogP of 11.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethyl-1,4b,5,6,7,9a-hexahydrofluoren-4-yl)-9-(4-fluorophenyl)-N-(3-methyl-3,4,5a,9a-tetrahydrodibenzofuran-1-yl)-4a,9a-dihydrocarbazol-3-amine is sourced from PubChem (CID 139297221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).