1-N-[4-(1-adamantyl)phenyl]-3-N-(9,9-dimethylfluoren-4-yl)-1-N,3-N-diphenylbenzene-1,3-diamine

C49H46N2 — CID 155421662

IUPAC1-N-[4-(1-adamantyl)phenyl]-3-N-(9,9-dimethylfluoren-4-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c3)cccc21
InChIInChI=1S/C49H46N2/c1-48(2)44-20-10-9-19-43(44)47-45(48)21-12-22-46(47)51(39-15-7-4-8-16-39)42-18-11-17-41(30-42)50(38-13-5-3-6-14-38)40-25-23-37(24-26-40)49-31-34-27-35(32-49)29-36(28-34)33-49/h3-26,30,34-36H,27-29,31-33H2,1-2H3
InChIKeyBEPIIEJLBQANII-UHFFFAOYSA-N
MW662.92 g/mol
LogP13.40
Rot. Bonds7

About 1-N-[4-(1-adamantyl)phenyl]-3-N-(9,9-dimethylfluoren-4-yl)-1-N,3-N-diphenylbenzene-1,3-diamine

1-N-[4-(1-adamantyl)phenyl]-3-N-(9,9-dimethylfluoren-4-yl)-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 155421662) has the molecular formula C49H46N2 and a molecular weight of 662.92 g/mol. Its IUPAC name is 1-N-[4-(1-adamantyl)phenyl]-3-N-(9,9-dimethylfluoren-4-yl)-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[4-(1-adamantyl)phenyl]-3-N-(9,9-dimethylfluoren-4-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
PubChem CID155421662
Molecular FormulaC49H46N2
Molecular Weight662.92 g/mol
Exact Mass662.37
IUPAC Name1-N-[4-(1-adamantyl)phenyl]-3-N-(9,9-dimethylfluoren-4-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c3)cccc21
InChIInChI=1S/C49H46N2/c1-48(2)44-20-10-9-19-43(44)47-45(48)21-12-22-46(47)51(39-15-7-4-8-16-39)42-18-11-17-41(30-42)50(38-13-5-3-6-14-38)40-25-23-37(24-26-40)49-31-34-27-35(32-49)29-36(28-34)33-49/h3-26,30,34-36H,27-29,31-33H2,1-2H3
InChIKeyBEPIIEJLBQANII-UHFFFAOYSA-N
XLogP13.40
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.92
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-bis[4-(1-adamantyl)phenyl]-9,9-dimethylfluoren-4-amine
CID 162222684
N-[4-[4-(1-adamantyl)phenyl]-2,6-dimethylphenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine
CID 155181901
N-[4-(1-bicyclo[2.2.1]heptanyl)phenyl]-9,9-dimethyl-N-[3-(8-phenylnaphthalen-1-yl)phenyl]fluoren-4-amine
CID 169028316
N-[4-(1-adamantyl)phenyl]-N-(4-cyclohexylphenyl)-5-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-2-amine
CID 171439101
N,N-bis[4-(1-adamantyl)phenyl]-9,9-dimethyl-3,5-diphenylfluoren-2-amine
CID 170529514
N-[4-[4-[4-(1-adamantyl)phenyl]phenyl]phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine
CID 130197569
N-[4-[4-[4-(1-adamantyl)phenyl]phenyl]phenyl]-N-(3,4-diphenylphenyl)-9,9-dimethylfluoren-2-amine
CID 130203842
N-[3-[4-(1-adamantyl)phenyl]phenyl]-9,9-dimethyl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]fluoren-2-amine
CID 169028677
N-[4-[4-(1-adamantyl)phenyl]phenyl]-3-(9,9-dimethylfluoren-2-yl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 169028364
N-[4-[4-(1-adamantyl)phenyl]phenyl]-9,9-dimethyl-N-[3-(8-phenylnaphthalen-1-yl)phenyl]fluoren-2-amine
CID 169028701
3-N-[4-(1-adamantyl)phenyl]-18-N-(9,9-dimethyl-5-phenylfluoren-2-yl)-3-N,18-N-diphenylpentacyclo[10.7.0.01,9.02,7.014,19]nonadeca-2(7),3,5,14(19),15,17-hexaene-3,18-diamine
CID 171404029
2-N-[4-(1-adamantyl)phenyl]-9,9-dimethyl-7-N,7-N-diphenyl-2-N-(4-phenylphenyl)fluorene-2,7-diamine
CID 164768061

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(1-adamantyl)phenyl]-3-N-(9,9-dimethylfluoren-4-yl)-1-N,3-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 1-N-[4-(1-adamantyl)phenyl]-3-N-(9,9-dimethylfluoren-4-yl)-1-N,3-N-diphenylbenzene-1,3-diamine (CID 155421662) is 1-N-[4-(1-adamantyl)phenyl]-3-N-(9,9-dimethylfluoren-4-yl)-1-N,3-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-[4-(1-adamantyl)phenyl]-3-N-(9,9-dimethylfluoren-4-yl)-1-N,3-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 1-N-[4-(1-adamantyl)phenyl]-3-N-(9,9-dimethylfluoren-4-yl)-1-N,3-N-diphenylbenzene-1,3-diamine is CC1(C)c2ccccc2-c2c(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c3)cccc21.
What is the InChIKey of 1-N-[4-(1-adamantyl)phenyl]-3-N-(9,9-dimethylfluoren-4-yl)-1-N,3-N-diphenylbenzene-1,3-diamine?
The InChIKey is BEPIIEJLBQANII-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46N2/c1-48(2)44-20-10-9-19-43(44)47-45(48)21-12-22-46(47)51(39-15-7-4-8-16-39)42-18-11-17-41(30-42)50(38-13-5-3-6-14-38)40-25-23-37(24-26-40)49-31-34-27-35(32-49)29-36(28-34)33-49/h3-26,30,34-36H,27-29,31-33H2,1-2H3.
What are the key properties of 1-N-[4-(1-adamantyl)phenyl]-3-N-(9,9-dimethylfluoren-4-yl)-1-N,3-N-diphenylbenzene-1,3-diamine?
1-N-[4-(1-adamantyl)phenyl]-3-N-(9,9-dimethylfluoren-4-yl)-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 662.92 g/mol, XLogP of 13.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(1-adamantyl)phenyl]-3-N-(9,9-dimethylfluoren-4-yl)-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 155421662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).