N-(2-fluorophenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine

C39H28FN — CID 121431582

IUPACN-(2-fluorophenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine
SMILESCC1(C)c2c(ccc3cc(N(c4ccccc4)c4ccccc4F)ccc23)-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C39H28FN/c1-39(2)37-28-23-21-27(41(26-12-4-3-5-13-26)35-19-11-10-18-34(35)40)24-25(28)20-22-33(37)36-31-16-8-6-14-29(31)30-15-7-9-17-32(30)38(36)39/h3-24H,1-2H3
InChIKeyHEPSUUUZNYVHBJ-UHFFFAOYSA-N
MW529.66 g/mol
LogP11.06
Rot. Bonds3

About N-(2-fluorophenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine

N-(2-fluorophenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine (PubChem CID 121431582) has the molecular formula C39H28FN and a molecular weight of 529.66 g/mol. Its IUPAC name is N-(2-fluorophenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine.

Molecular Properties

Compound NameN-(2-fluorophenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine
PubChem CID121431582
Molecular FormulaC39H28FN
Molecular Weight529.66 g/mol
Exact Mass529.22
IUPAC NameN-(2-fluorophenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine
SMILESCC1(C)c2c(ccc3cc(N(c4ccccc4)c4ccccc4F)ccc23)-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C39H28FN/c1-39(2)37-28-23-21-27(41(26-12-4-3-5-13-26)35-19-11-10-18-34(35)40)24-25(28)20-22-33(37)36-31-16-8-6-14-29(31)30-15-7-9-17-32(30)38(36)39/h3-24H,1-2H3
InChIKeyHEPSUUUZNYVHBJ-UHFFFAOYSA-N
XLogP11.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-(2-fluorophenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine with MolForge

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine
CID 121431565
25,25-dimethyl-N-phenyl-N-(3,4,5-trimethylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine
CID 121431553
25,25-dimethyl-20-N-(3-methylphenyl)-5-N,5-N,20-N-triphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121432675
5-N,20-N-bis(2,4-diphenylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121431217
5-N,20-N-bis(4-tert-butylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121431201
N,N-bis(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)dibenzofuran-4-amine
CID 121431599
N-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)-N-phenyldibenzofuran-2-amine
CID 121431585
5-N,5-N,20-N,20-N-tetrakis(4-tert-butylphenyl)-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121431204
5-N,20-N-di(dibenzofuran-4-yl)-25,25-dimethyl-5-N,20-N-bis(4-phenylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121431249
N-[4-[5-[4-(N-dibenzofuran-4-ylanilino)phenyl]-25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaenyl]phenyl]-N-phenyldibenzofuran-4-amine
CID 121431245
N-(2-methylphenyl)-N-phenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-amine
CID 137494879
21,21-dimethyl-18-N,18-N-dinaphthalen-1-yl-5-N,5-N-dinaphthalen-2-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;21,21-dimethyl-5-N,5-N-dinaphthalen-1-yl-18-N-naphthalen-2-yl-18-N-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;bis(21,21-dimethyl-5-N-naphthalen-1-yl-5-N,18-N-dinaphthalen-2-yl-18-N-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine);21,21-dimethyl-18-N-naphthalen-1-yl-5-N,5-N-dinaphthalen-2-yl-18-N-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;21,21-dimethyl-18-N-naphthalen-1-yl-5-N,5-N,18-N-trinaphthalen-2-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;21,21-dimethyl-5-N,5-N,18-N,18-N-tetranaphthalen-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;21,21-dimethyl-5-N,5-N,18-N,18-N-tetranaphthalen-2-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 159274799

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine?
The IUPAC name of N-(2-fluorophenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine (CID 121431582) is N-(2-fluorophenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine.
What is the SMILES notation for N-(2-fluorophenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine?
The canonical SMILES for N-(2-fluorophenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine is CC1(C)c2c(ccc3cc(N(c4ccccc4)c4ccccc4F)ccc23)-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of N-(2-fluorophenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine?
The InChIKey is HEPSUUUZNYVHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28FN/c1-39(2)37-28-23-21-27(41(26-12-4-3-5-13-26)35-19-11-10-18-34(35)40)24-25(28)20-22-33(37)36-31-16-8-6-14-29(31)30-15-7-9-17-32(30)38(36)39/h3-24H,1-2H3.
What are the key properties of N-(2-fluorophenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine?
N-(2-fluorophenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine has a molecular weight of 529.66 g/mol, XLogP of 11.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine is sourced from PubChem (CID 121431582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).