N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine

C52H31FN2S — CID 87411945

IUPACN-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine
SMILESFc1ccc(N(c2ccc(-c3ccc4ccc5c6c(ccc3c46)cc3c5c4ccccc4n3-c3ccccc3)cc2)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C52H31FN2S/c53-35-19-23-38(24-20-35)54(39-25-29-42-41-10-5-7-13-48(41)56-49(42)31-39)37-21-14-32(15-22-37)40-26-16-33-17-28-45-51-34(18-27-43(40)50(33)51)30-47-52(45)44-11-4-6-12-46(44)55(47)36-8-2-1-3-9-36/h1-31H
InChIKeyGNFMTXCNLRZDKE-UHFFFAOYSA-N
MW734.90 g/mol
LogP15.32
Rot. Bonds5

About N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine

N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine (PubChem CID 87411945) has the molecular formula C52H31FN2S and a molecular weight of 734.90 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine
PubChem CID87411945
Molecular FormulaC52H31FN2S
Molecular Weight734.90 g/mol
Exact Mass734.22
IUPAC NameN-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine
SMILESFc1ccc(N(c2ccc(-c3ccc4ccc5c6c(ccc3c46)cc3c5c4ccccc4n3-c3ccccc3)cc2)c2ccc3c(c2)sc2ccccc23)cc1
InChIInChI=1S/C52H31FN2S/c53-35-19-23-38(24-20-35)54(39-25-29-42-41-10-5-7-13-48(41)56-49(42)31-39)37-21-14-32(15-22-37)40-26-16-33-17-28-45-51-34(18-27-43(40)50(33)51)30-47-52(45)44-11-4-6-12-46(44)55(47)36-8-2-1-3-9-36/h1-31H
InChIKeyGNFMTXCNLRZDKE-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-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine?
The IUPAC name of N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine (CID 87411945) is N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine.
What is the SMILES notation for N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine?
The canonical SMILES for N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine is Fc1ccc(N(c2ccc(-c3ccc4ccc5c6c(ccc3c46)cc3c5c4ccccc4n3-c3ccccc3)cc2)c2ccc3c(c2)sc2ccccc23)cc1.
What is the InChIKey of N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine?
The InChIKey is GNFMTXCNLRZDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31FN2S/c53-35-19-23-38(24-20-35)54(39-25-29-42-41-10-5-7-13-48(41)56-49(42)31-39)37-21-14-32(15-22-37)40-26-16-33-17-28-45-51-34(18-27-43(40)50(33)51)30-47-52(45)44-11-4-6-12-46(44)55(47)36-8-2-1-3-9-36/h1-31H.
What are the key properties of N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine?
N-(4-fluorophenyl)-N-[4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(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-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-yl)phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 87411945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).