3-[2-amino-4-[9-[3-amino-4-(3-hydroxy-1-adamantyl)phenyl]fluoren-9-yl]phenyl]adamantan-1-ol

C45H48N2O2 — CID 67507271

IUPAC3-[2-amino-4-[9-[3-amino-4-(3-hydroxy-1-adamantyl)phenyl]fluoren-9-yl]phenyl]adamantan-1-ol
SMILESNc1cc(C2(c3ccc(C45CC6CC(CC(O)(C6)C4)C5)c(N)c3)c3ccccc3-c3ccccc32)ccc1C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C45H48N2O2/c46-39-15-31(9-11-37(39)41-17-27-13-28(18-41)22-43(48,21-27)25-41)45(35-7-3-1-5-33(35)34-6-2-4-8-36(34)45)32-10-12-38(40(47)16-32)42-19-29-14-30(20-42)24-44(49,23-29)26-42/h1-12,15-16,27-30,48-49H,13-14,17-26,46-47H2
InChIKeyNUUXOPWPPXIXID-UHFFFAOYSA-N
MW648.89 g/mol
LogP8.38
Rot. Bonds4

About 3-[2-amino-4-[9-[3-amino-4-(3-hydroxy-1-adamantyl)phenyl]fluoren-9-yl]phenyl]adamantan-1-ol

3-[2-amino-4-[9-[3-amino-4-(3-hydroxy-1-adamantyl)phenyl]fluoren-9-yl]phenyl]adamantan-1-ol (PubChem CID 67507271) has the molecular formula C45H48N2O2 and a molecular weight of 648.89 g/mol. Its IUPAC name is 3-[2-amino-4-[9-[3-amino-4-(3-hydroxy-1-adamantyl)phenyl]fluoren-9-yl]phenyl]adamantan-1-ol.

Molecular Properties

Compound Name3-[2-amino-4-[9-[3-amino-4-(3-hydroxy-1-adamantyl)phenyl]fluoren-9-yl]phenyl]adamantan-1-ol
PubChem CID67507271
Molecular FormulaC45H48N2O2
Molecular Weight648.89 g/mol
Exact Mass648.37
IUPAC Name3-[2-amino-4-[9-[3-amino-4-(3-hydroxy-1-adamantyl)phenyl]fluoren-9-yl]phenyl]adamantan-1-ol
SMILESNc1cc(C2(c3ccc(C45CC6CC(CC(O)(C6)C4)C5)c(N)c3)c3ccccc3-c3ccccc32)ccc1C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C45H48N2O2/c46-39-15-31(9-11-37(39)41-17-27-13-28(18-41)22-43(48,21-27)25-41)45(35-7-3-1-5-33(35)34-6-2-4-8-36(34)45)32-10-12-38(40(47)16-32)42-19-29-14-30(20-42)24-44(49,23-29)26-42/h1-12,15-16,27-30,48-49H,13-14,17-26,46-47H2
InChIKeyNUUXOPWPPXIXID-UHFFFAOYSA-N
XLogP8.38
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.89
LogP ≤ 58.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminophenyl)adamantan-1-ol
CID 2834348
1,3-bis(4-methylphenyl)adamantane;9,9-bis(4-methylphenyl)fluorene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene
CID 159271152
2-(1-adamantyl)-9,9-dimethylfluorene
CID 59217277
4-[9-(4-amino-3-cyclohexylphenyl)fluoren-9-yl]-2-cyclohexylaniline
CID 171774476
4-(1-adamantyl)-2-aminophenol
CID 66922251
2-[3-(2,5-diaminophenyl)-1-adamantyl]benzene-1,4-diamine
CID 141391645
1,2-bis(1-adamantyl)-9,9-bis(4-fluorophenyl)fluorene
CID 67506302
2-(2-adamantyl)-3-[4-[9-[4-[2-(2-adamantyl)-4-amino-3-hydroxyphenoxy]phenyl]fluoren-9-yl]phenoxy]-6-aminophenol
CID 67505924
[2-(3-hydroxy-1-adamantyl)-9H-fluoren-1-yl] prop-2-enoate
CID 150287468
2-bromo-4-[9-(3-bromo-4-hydroxyphenyl)fluoren-9-yl]phenol
CID 23496560
4-[9-(4-amino-3-bromophenyl)fluoren-9-yl]-2-bromoaniline;4-[9-(4-amino-3-chlorophenyl)fluoren-9-yl]-2-chloroaniline
CID 158411353
(5R,7R)-3-(4-nitrophenyl)adamantan-1-ol
CID 98092473

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-[9-[3-amino-4-(3-hydroxy-1-adamantyl)phenyl]fluoren-9-yl]phenyl]adamantan-1-ol?
The IUPAC name of 3-[2-amino-4-[9-[3-amino-4-(3-hydroxy-1-adamantyl)phenyl]fluoren-9-yl]phenyl]adamantan-1-ol (CID 67507271) is 3-[2-amino-4-[9-[3-amino-4-(3-hydroxy-1-adamantyl)phenyl]fluoren-9-yl]phenyl]adamantan-1-ol.
What is the SMILES notation for 3-[2-amino-4-[9-[3-amino-4-(3-hydroxy-1-adamantyl)phenyl]fluoren-9-yl]phenyl]adamantan-1-ol?
The canonical SMILES for 3-[2-amino-4-[9-[3-amino-4-(3-hydroxy-1-adamantyl)phenyl]fluoren-9-yl]phenyl]adamantan-1-ol is Nc1cc(C2(c3ccc(C45CC6CC(CC(O)(C6)C4)C5)c(N)c3)c3ccccc3-c3ccccc32)ccc1C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 3-[2-amino-4-[9-[3-amino-4-(3-hydroxy-1-adamantyl)phenyl]fluoren-9-yl]phenyl]adamantan-1-ol?
The InChIKey is NUUXOPWPPXIXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N2O2/c46-39-15-31(9-11-37(39)41-17-27-13-28(18-41)22-43(48,21-27)25-41)45(35-7-3-1-5-33(35)34-6-2-4-8-36(34)45)32-10-12-38(40(47)16-32)42-19-29-14-30(20-42)24-44(49,23-29)26-42/h1-12,15-16,27-30,48-49H,13-14,17-26,46-47H2.
What are the key properties of 3-[2-amino-4-[9-[3-amino-4-(3-hydroxy-1-adamantyl)phenyl]fluoren-9-yl]phenyl]adamantan-1-ol?
3-[2-amino-4-[9-[3-amino-4-(3-hydroxy-1-adamantyl)phenyl]fluoren-9-yl]phenyl]adamantan-1-ol has a molecular weight of 648.89 g/mol, XLogP of 8.38, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-[9-[3-amino-4-(3-hydroxy-1-adamantyl)phenyl]fluoren-9-yl]phenyl]adamantan-1-ol is sourced from PubChem (CID 67507271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).