N-(4-fluorophenyl)-N-[4-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine

C52H31FN2S — CID 89341628

IUPACN-(4-fluorophenyl)-N-[4-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine
SMILESFc1ccc(N(c2ccc(-c3ccc4ccc5c6c(ccc3c46)cc3c4ccccc4n(-c4ccccc4)c35)cc2)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C52H31FN2S/c53-35-19-23-38(24-20-35)54(39-25-29-43-42-11-5-7-13-48(42)56-49(43)31-39)37-21-14-32(15-22-37)40-26-16-33-17-28-45-51-34(18-27-44(40)50(33)51)30-46-41-10-4-6-12-47(41)55(52(45)46)36-8-2-1-3-9-36/h1-31H
InChIKeyPMFXPUXNELHKKG-UHFFFAOYSA-N
MW734.90 g/mol
LogP15.32
Rot. Bonds5

About N-(4-fluorophenyl)-N-[4-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine

N-(4-fluorophenyl)-N-[4-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine (PubChem CID 89341628) has the molecular formula C52H31FN2S and a molecular weight of 734.90 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-[4-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-[4-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine
PubChem CID89341628
Molecular FormulaC52H31FN2S
Molecular Weight734.90 g/mol
Exact Mass734.22
IUPAC NameN-(4-fluorophenyl)-N-[4-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine
SMILESFc1ccc(N(c2ccc(-c3ccc4ccc5c6c(ccc3c46)cc3c4ccccc4n(-c4ccccc4)c35)cc2)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C52H31FN2S/c53-35-19-23-38(24-20-35)54(39-25-29-43-42-11-5-7-13-48(42)56-49(43)31-39)37-21-14-32(15-22-37)40-26-16-33-17-28-45-51-34(18-27-44(40)50(33)51)30-46-41-10-4-6-12-47(41)55(52(45)46)36-8-2-1-3-9-36/h1-31H
InChIKeyPMFXPUXNELHKKG-UHFFFAOYSA-N
XLogP15.32
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.90
LogP ≤ 515.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-fluorophenyl)-N-[4-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine with MolForge

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Related Compounds

2,8-Bis(9H-carbazol-9-yl)dibenzothiophene
CID 59348313
5,6-Bis(9-(2-decyltetradecyl)-6-fluoro-9h-carbazol-3-yl)naphtho[2,1-b:3,4-b']dithiophene
CID 134822632
2-[(E)-2-[4-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]ethenyl]-1,3-benzothiazole
CID 10951249
9-(6-Carbazol-9-ylpyren-1-yl)carbazole
CID 90336808
1,4-Bis(9-(naphthalen-2-yl)-9h-carbazol-3-yl)benzene
CID 126590420
Benzo[e][1]benzothiopyrano[4,3-b]indole
CID 70057
2-N-(4-fluorophenyl)-2-N,9-dimethyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenylcarbazole-2,7-diamine
CID 23593192
2-N,9-dimethyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine
CID 23593277
9-(4-fluorophenyl)-N-[4-[10-[[9-(4-fluorophenyl)carbazol-3-yl]-naphthalen-2-ylamino]anthracen-9-yl]phenyl]-N-naphthalen-2-ylcarbazol-3-amine
CID 57816081
9-(4-fluorophenyl)-N-[4-[10-[[9-(4-fluorophenyl)carbazol-3-yl]-naphthalen-1-ylamino]anthracen-9-yl]phenyl]-N-naphthalen-1-ylcarbazol-3-amine
CID 57816090
9-(4-fluorophenyl)-N-[4-[10-(N-[9-(4-fluorophenyl)carbazol-3-yl]-4-phenylanilino)anthracen-9-yl]phenyl]-N-(4-phenylphenyl)carbazol-3-amine
CID 57816128
9-(4-fluorophenyl)-N-[4-[10-(N-[9-(4-fluorophenyl)carbazol-3-yl]anilino)anthracen-9-yl]phenyl]-N-phenylcarbazol-3-amine
CID 57816235

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-[4-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine?
The IUPAC name of N-(4-fluorophenyl)-N-[4-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine (CID 89341628) is N-(4-fluorophenyl)-N-[4-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine.
What is the SMILES notation for N-(4-fluorophenyl)-N-[4-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine?
The canonical SMILES for N-(4-fluorophenyl)-N-[4-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine is Fc1ccc(N(c2ccc(-c3ccc4ccc5c6c(ccc3c46)cc3c4ccccc4n(-c4ccccc4)c35)cc2)c2ccc3c(c2)sc2ccccc23)cc1.
What is the InChIKey of N-(4-fluorophenyl)-N-[4-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine?
The InChIKey is PMFXPUXNELHKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31FN2S/c53-35-19-23-38(24-20-35)54(39-25-29-43-42-11-5-7-13-48(42)56-49(43)31-39)37-21-14-32(15-22-37)40-26-16-33-17-28-45-51-34(18-27-44(40)50(33)51)30-46-41-10-4-6-12-47(41)55(52(45)46)36-8-2-1-3-9-36/h1-31H.
What are the key properties of N-(4-fluorophenyl)-N-[4-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine?
N-(4-fluorophenyl)-N-[4-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine has a molecular weight of 734.90 g/mol, XLogP of 15.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-[4-(3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 89341628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).