N-tert-butyl-2-(1-deuterio-4,4-dimethylcyclohexyl)-N-[2-(1-deuterio-4,4-dimethylcyclohexyl)-6-phenylphenyl]-9,9-dimethylfluoren-3-amine

C47H59N — CID 156627585

IUPACN-tert-butyl-2-(1-deuterio-4,4-dimethylcyclohexyl)-N-[2-(1-deuterio-4,4-dimethylcyclohexyl)-6-phenylphenyl]-9,9-dimethylfluoren-3-amine
SMILES[2H]C1(c2cc3c(cc2N(c2c(-c4ccccc4)cccc2C2([2H])CCC(C)(C)CC2)C(C)(C)C)-c2ccccc2C3(C)C)CCC(C)(C)CC1
InChIInChI=1S/C47H59N/c1-44(2,3)48(43-35(32-16-11-10-12-17-32)19-15-20-36(43)33-22-26-45(4,5)27-23-33)42-31-39-37-18-13-14-21-40(37)47(8,9)41(39)30-38(42)34-24-28-46(6,7)29-25-34/h10-21,30-31,33-34H,22-29H2,1-9H3/i33D,34D
InChIKeyJTNRZPWZRMWHIT-CUYYHCRDSA-N
MW640.01 g/mol
LogP13.96
Rot. Bonds5

About N-tert-butyl-2-(1-deuterio-4,4-dimethylcyclohexyl)-N-[2-(1-deuterio-4,4-dimethylcyclohexyl)-6-phenylphenyl]-9,9-dimethylfluoren-3-amine

N-tert-butyl-2-(1-deuterio-4,4-dimethylcyclohexyl)-N-[2-(1-deuterio-4,4-dimethylcyclohexyl)-6-phenylphenyl]-9,9-dimethylfluoren-3-amine (PubChem CID 156627585) has the molecular formula C47H59N and a molecular weight of 640.01 g/mol. Its IUPAC name is N-tert-butyl-2-(1-deuterio-4,4-dimethylcyclohexyl)-N-[2-(1-deuterio-4,4-dimethylcyclohexyl)-6-phenylphenyl]-9,9-dimethylfluoren-3-amine.

Molecular Properties

Compound NameN-tert-butyl-2-(1-deuterio-4,4-dimethylcyclohexyl)-N-[2-(1-deuterio-4,4-dimethylcyclohexyl)-6-phenylphenyl]-9,9-dimethylfluoren-3-amine
PubChem CID156627585
Molecular FormulaC47H59N
Molecular Weight640.01 g/mol
Exact Mass639.48
IUPAC NameN-tert-butyl-2-(1-deuterio-4,4-dimethylcyclohexyl)-N-[2-(1-deuterio-4,4-dimethylcyclohexyl)-6-phenylphenyl]-9,9-dimethylfluoren-3-amine
SMILES[2H]C1(c2cc3c(cc2N(c2c(-c4ccccc4)cccc2C2([2H])CCC(C)(C)CC2)C(C)(C)C)-c2ccccc2C3(C)C)CCC(C)(C)CC1
InChIInChI=1S/C47H59N/c1-44(2,3)48(43-35(32-16-11-10-12-17-32)19-15-20-36(43)33-22-26-45(4,5)27-23-33)42-31-39-37-18-13-14-21-40(37)47(8,9)41(39)30-38(42)34-24-28-46(6,7)29-25-34/h10-21,30-31,33-34H,22-29H2,1-9H3/i33D,34D
InChIKeyJTNRZPWZRMWHIT-CUYYHCRDSA-N
XLogP13.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.01
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-tert-butyl-2-(1-deuterio-4,4-dimethylcyclohexyl)-N-[2-(1-deuterio-4,4-dimethylcyclohexyl)-4-phenylphenyl]-9,9-dimethylfluoren-3-amine
CID 156627705
N-tert-butyl-2-(1-deuteriocyclohexyl)-9,9-dimethyl-N-(2-phenylphenyl)fluoren-3-amine
CID 156627551
N-tert-butyl-2-(1-deuteriocyclohexyl)-N-[2-(1-deuteriocyclohexyl)-5-phenylphenyl]-9,9-dimethylfluoren-3-amine
CID 156627708
N-tert-butyl-3-(4,4-dimethylcyclohexyl)-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 156627586
N,2-ditert-butyl-N-(2-tert-butyl-6-phenylphenyl)-9,9-dimethylfluoren-3-amine
CID 156627635
N-tert-butyl-3-(4,4-dimethylcyclohexyl)-N-[2-(4,4-dimethylcyclohexyl)phenyl]-9,9-dimethylfluoren-2-amine
CID 156627749
N-tert-butyl-2-cyclohexyl-9,9-dimethyl-N-(4-phenylphenyl)fluoren-3-amine;N-tert-butyl-2-cyclopentyl-9,9-dimethyl-N-(4-phenylphenyl)fluoren-3-amine;N-tert-butyl-2-cyclopropyl-9,9-dimethyl-N-(4-phenylphenyl)fluoren-3-amine;N,2-ditert-butyl-9,9-dimethyl-N-(4-phenylphenyl)fluoren-3-amine
CID 158201898
N-tert-butyl-3-cyclohexyl-N-(2-cyclohexyl-4-phenylphenyl)-9,9-dimethylfluoren-2-amine;3-cyclopentyl-N-(2-cyclopentyl-4-phenylphenyl)-9,9-dimethyl-N-propan-2-ylfluoren-2-amine;3-(4,4-dimethylcyclohexyl)-N-[2-(4,4-dimethylcyclohexyl)-4-phenylphenyl]-9,9-dimethyl-N-propan-2-ylfluoren-2-amine
CID 159578288
N-tert-butyl-2-(9,9-dimethylfluoren-3-yl)-6-fluoro-N-(2-fluorophenyl)aniline
CID 90264048
N-tert-butyl-2-methyl-5-phenyl-N-[4-(2,9,9-trimethylfluoren-3-yl)phenyl]aniline
CID 156627571
9,9-dimethyl-2-phenyl-N,N-bis(4-phenylphenyl)fluoren-3-amine
CID 169039509
N-tert-butyl-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenylaniline
CID 177100109

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(1-deuterio-4,4-dimethylcyclohexyl)-N-[2-(1-deuterio-4,4-dimethylcyclohexyl)-6-phenylphenyl]-9,9-dimethylfluoren-3-amine?
The IUPAC name of N-tert-butyl-2-(1-deuterio-4,4-dimethylcyclohexyl)-N-[2-(1-deuterio-4,4-dimethylcyclohexyl)-6-phenylphenyl]-9,9-dimethylfluoren-3-amine (CID 156627585) is N-tert-butyl-2-(1-deuterio-4,4-dimethylcyclohexyl)-N-[2-(1-deuterio-4,4-dimethylcyclohexyl)-6-phenylphenyl]-9,9-dimethylfluoren-3-amine.
What is the SMILES notation for N-tert-butyl-2-(1-deuterio-4,4-dimethylcyclohexyl)-N-[2-(1-deuterio-4,4-dimethylcyclohexyl)-6-phenylphenyl]-9,9-dimethylfluoren-3-amine?
The canonical SMILES for N-tert-butyl-2-(1-deuterio-4,4-dimethylcyclohexyl)-N-[2-(1-deuterio-4,4-dimethylcyclohexyl)-6-phenylphenyl]-9,9-dimethylfluoren-3-amine is [2H]C1(c2cc3c(cc2N(c2c(-c4ccccc4)cccc2C2([2H])CCC(C)(C)CC2)C(C)(C)C)-c2ccccc2C3(C)C)CCC(C)(C)CC1.
What is the InChIKey of N-tert-butyl-2-(1-deuterio-4,4-dimethylcyclohexyl)-N-[2-(1-deuterio-4,4-dimethylcyclohexyl)-6-phenylphenyl]-9,9-dimethylfluoren-3-amine?
The InChIKey is JTNRZPWZRMWHIT-CUYYHCRDSA-N. The full InChI is InChI=1S/C47H59N/c1-44(2,3)48(43-35(32-16-11-10-12-17-32)19-15-20-36(43)33-22-26-45(4,5)27-23-33)42-31-39-37-18-13-14-21-40(37)47(8,9)41(39)30-38(42)34-24-28-46(6,7)29-25-34/h10-21,30-31,33-34H,22-29H2,1-9H3/i33D,34D.
What are the key properties of N-tert-butyl-2-(1-deuterio-4,4-dimethylcyclohexyl)-N-[2-(1-deuterio-4,4-dimethylcyclohexyl)-6-phenylphenyl]-9,9-dimethylfluoren-3-amine?
N-tert-butyl-2-(1-deuterio-4,4-dimethylcyclohexyl)-N-[2-(1-deuterio-4,4-dimethylcyclohexyl)-6-phenylphenyl]-9,9-dimethylfluoren-3-amine has a molecular weight of 640.01 g/mol, XLogP of 13.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(1-deuterio-4,4-dimethylcyclohexyl)-N-[2-(1-deuterio-4,4-dimethylcyclohexyl)-6-phenylphenyl]-9,9-dimethylfluoren-3-amine is sourced from PubChem (CID 156627585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).