N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-3-amine

C38H22FNOS — CID 90263863

IUPACN-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-3-amine
SMILESFc1ccc(N(c2ccc3c(c2)oc2ccccc23)c2cc3sc4ccc5ccccc5c4c3c3ccccc23)cc1
InChIInChI=1S/C38H22FNOS/c39-24-14-16-25(17-15-24)40(26-18-19-30-29-10-5-6-12-33(29)41-34(30)21-26)32-22-36-38(31-11-4-3-9-28(31)32)37-27-8-2-1-7-23(27)13-20-35(37)42-36/h1-22H
InChIKeyVGDSKZMBTBYSBL-UHFFFAOYSA-N
MW559.67 g/mol
LogP11.87
Rot. Bonds3

About N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-3-amine

N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-3-amine (PubChem CID 90263863) has the molecular formula C38H22FNOS and a molecular weight of 559.67 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-3-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-3-amine
PubChem CID90263863
Molecular FormulaC38H22FNOS
Molecular Weight559.67 g/mol
Exact Mass559.14
IUPAC NameN-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-3-amine
SMILESFc1ccc(N(c2ccc3c(c2)oc2ccccc23)c2cc3sc4ccc5ccccc5c4c3c3ccccc23)cc1
InChIInChI=1S/C38H22FNOS/c39-24-14-16-25(17-15-24)40(26-18-19-30-29-10-5-6-12-33(29)41-34(30)21-26)32-22-36-38(31-11-4-3-9-28(31)32)37-27-8-2-1-7-23(27)13-20-35(37)42-36/h1-22H
InChIKeyVGDSKZMBTBYSBL-UHFFFAOYSA-N
XLogP11.87
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-3-amine with MolForge

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Related Compounds

N-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-2-amine
CID 90263852
N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzofuran-3-amine
CID 177100347
10-N-dibenzofuran-2-yl-10-N-(4-fluorophenyl)-3-N,3-N-diphenylphenanthrene-3,10-diamine
CID 170284135
N-(4-fluorophenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 90263557
N-chrysen-3-yl-N-dibenzothiophen-2-yldibenzofuran-3-amine
CID 170137144
N-dibenzofuran-3-yl-N-naphtho[2,1-b][1]benzothiol-9-yl-9-phenylcarbazol-2-amine
CID 170042433
8,9-dimethyl-N-phenyl-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-1-amine
CID 145407934
8-N,22-N-di(dibenzofuran-3-yl)-8-N,22-N-dinaphthalen-1-yl-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaene-8,22-diamine
CID 165046375
N-benzo[c]phenanthren-2-yl-N-dibenzofuran-3-yldibenzofuran-3-amine
CID 167184399
N-benzo[g]phenanthren-3-yl-N-dibenzothiophen-3-yldibenzofuran-3-amine
CID 167183946
N-benzo[c]phenanthren-5-yl-N-dibenzofuran-3-yl-9-phenylcarbazol-2-amine
CID 167183111
1-N-dibenzofuran-3-yl-1-N,8-N-dinaphthalen-1-yl-8-N-phenyldibenzofuran-1,8-diamine;8-[4-(N-dibenzothiophen-1-yl-4-phenylanilino)naphthalen-1-yl]-N,N-diphenyldibenzofuran-1-amine;8-N-dibenzothiophen-2-yl-1-N,1-N,8-N-triphenyldibenzofuran-1,8-diamine;8-N-(3-fluorophenyl)-9-methyl-8-N-(3-methylphenyl)-1-N-phenyl-1-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-1,8-diamine
CID 161129407

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-3-amine?
The IUPAC name of N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-3-amine (CID 90263863) is N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-3-amine.
What is the SMILES notation for N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-3-amine?
The canonical SMILES for N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-3-amine is Fc1ccc(N(c2ccc3c(c2)oc2ccccc23)c2cc3sc4ccc5ccccc5c4c3c3ccccc23)cc1.
What is the InChIKey of N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-3-amine?
The InChIKey is VGDSKZMBTBYSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22FNOS/c39-24-14-16-25(17-15-24)40(26-18-19-30-29-10-5-6-12-33(29)41-34(30)21-26)32-22-36-38(31-11-4-3-9-28(31)32)37-27-8-2-1-7-23(27)13-20-35(37)42-36/h1-22H.
What are the key properties of N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-3-amine?
N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-3-amine has a molecular weight of 559.67 g/mol, XLogP of 11.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)dibenzofuran-3-amine is sourced from PubChem (CID 90263863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).