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

C47H59N — CID 156627705

IUPACN-tert-butyl-2-(1-deuterio-4,4-dimethylcyclohexyl)-N-[2-(1-deuterio-4,4-dimethylcyclohexyl)-4-phenylphenyl]-9,9-dimethylfluoren-3-amine
SMILES[2H]C1(c2cc(-c3ccccc3)ccc2N(c2cc3c(cc2C2([2H])CCC(C)(C)CC2)C(C)(C)c2ccccc2-3)C(C)(C)C)CCC(C)(C)CC1
InChIInChI=1S/C47H59N/c1-44(2,3)48(42-20-19-35(32-15-11-10-12-16-32)29-37(42)33-21-25-45(4,5)26-22-33)43-31-39-36-17-13-14-18-40(36)47(8,9)41(39)30-38(43)34-23-27-46(6,7)28-24-34/h10-20,29-31,33-34H,21-28H2,1-9H3/i33D,34D
InChIKeyBAMJXXUGITZYCX-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)-4-phenylphenyl]-9,9-dimethylfluoren-3-amine

N-tert-butyl-2-(1-deuterio-4,4-dimethylcyclohexyl)-N-[2-(1-deuterio-4,4-dimethylcyclohexyl)-4-phenylphenyl]-9,9-dimethylfluoren-3-amine (PubChem CID 156627705) 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)-4-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)-4-phenylphenyl]-9,9-dimethylfluoren-3-amine
PubChem CID156627705
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)-4-phenylphenyl]-9,9-dimethylfluoren-3-amine
SMILES[2H]C1(c2cc(-c3ccccc3)ccc2N(c2cc3c(cc2C2([2H])CCC(C)(C)CC2)C(C)(C)c2ccccc2-3)C(C)(C)C)CCC(C)(C)CC1
InChIInChI=1S/C47H59N/c1-44(2,3)48(42-20-19-35(32-15-11-10-12-16-32)29-37(42)33-21-25-45(4,5)26-22-33)43-31-39-36-17-13-14-18-40(36)47(8,9)41(39)30-38(43)34-23-27-46(6,7)28-24-34/h10-20,29-31,33-34H,21-28H2,1-9H3/i33D,34D
InChIKeyBAMJXXUGITZYCX-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-deuteriocyclohexyl)-N-[2-(1-deuteriocyclohexyl)-5-phenylphenyl]-9,9-dimethylfluoren-3-amine
CID 156627708
N-tert-butyl-2-(1-deuteriocyclohexyl)-9,9-dimethyl-N-(2-phenylphenyl)fluoren-3-amine
CID 156627551
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-3-(4,4-dimethylcyclohexyl)-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 156627586
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-2-methyl-5-phenyl-N-[4-(2,9,9-trimethylfluoren-3-yl)phenyl]aniline
CID 156627571
N-tert-butyl-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-4-phenylaniline
CID 177100109
9,9-dimethyl-2-phenyl-N,N-bis(4-phenylphenyl)fluoren-3-amine
CID 169039509
2-(4-tert-butylphenyl)-9,9-dimethyl-7-(3,9,9-trimethylfluoren-2-yl)fluorene
CID 59782412
9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-[2-phenyl-4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 155221094
N-tert-butyl-5-(9,9-dimethylfluoren-2-yl)-2-fluoro-N-(2-fluorophenyl)aniline
CID 90264056

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)-4-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)-4-phenylphenyl]-9,9-dimethylfluoren-3-amine (CID 156627705) is N-tert-butyl-2-(1-deuterio-4,4-dimethylcyclohexyl)-N-[2-(1-deuterio-4,4-dimethylcyclohexyl)-4-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)-4-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)-4-phenylphenyl]-9,9-dimethylfluoren-3-amine is [2H]C1(c2cc(-c3ccccc3)ccc2N(c2cc3c(cc2C2([2H])CCC(C)(C)CC2)C(C)(C)c2ccccc2-3)C(C)(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)-4-phenylphenyl]-9,9-dimethylfluoren-3-amine?
The InChIKey is BAMJXXUGITZYCX-CUYYHCRDSA-N. The full InChI is InChI=1S/C47H59N/c1-44(2,3)48(42-20-19-35(32-15-11-10-12-16-32)29-37(42)33-21-25-45(4,5)26-22-33)43-31-39-36-17-13-14-18-40(36)47(8,9)41(39)30-38(43)34-23-27-46(6,7)28-24-34/h10-20,29-31,33-34H,21-28H2,1-9H3/i33D,34D.
What are the key properties of N-tert-butyl-2-(1-deuterio-4,4-dimethylcyclohexyl)-N-[2-(1-deuterio-4,4-dimethylcyclohexyl)-4-phenylphenyl]-9,9-dimethylfluoren-3-amine?
N-tert-butyl-2-(1-deuterio-4,4-dimethylcyclohexyl)-N-[2-(1-deuterio-4,4-dimethylcyclohexyl)-4-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)-4-phenylphenyl]-9,9-dimethylfluoren-3-amine is sourced from PubChem (CID 156627705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).