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

C38H23NOS — CID 90263852

IUPACN-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
SMILESc1ccc(N(c2ccc3oc4ccccc4c3c2)c2cc3sc4ccc5ccccc5c4c3c3ccccc23)cc1
InChIInChI=1S/C38H23NOS/c1-2-11-25(12-3-1)39(26-19-20-34-31(22-26)29-15-8-9-17-33(29)40-34)32-23-36-38(30-16-7-6-14-28(30)32)37-27-13-5-4-10-24(27)18-21-35(37)41-36/h1-23H
InChIKeyBAAVGXKVRDORTQ-UHFFFAOYSA-N
MW541.68 g/mol
LogP11.73
Rot. Bonds3

About 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

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 (PubChem CID 90263852) has the molecular formula C38H23NOS and a molecular weight of 541.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID90263852
Molecular FormulaC38H23NOS
Molecular Weight541.68 g/mol
Exact Mass541.15
IUPAC NameN-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
SMILESc1ccc(N(c2ccc3oc4ccccc4c3c2)c2cc3sc4ccc5ccccc5c4c3c3ccccc23)cc1
InChIInChI=1S/C38H23NOS/c1-2-11-25(12-3-1)39(26-19-20-34-31(22-26)29-15-8-9-17-33(29)40-34)32-23-36-38(30-16-7-6-14-28(30)32)37-27-13-5-4-10-24(27)18-21-35(37)41-36/h1-23H
InChIKeyBAAVGXKVRDORTQ-UHFFFAOYSA-N
XLogP11.73
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
N-naphtho[2,3-b][1]benzothiol-2-yl-N-phenyldibenzofuran-2-amine
CID 164799718
N-dibenzofuran-2-yl-N-naphtho[2,1-b][1]benzothiol-2-yldibenzofuran-2-amine
CID 170039344
8-N,8-N-dinaphthalen-2-yl-2-N-naphtho[2,1-b][1]benzofuran-10-yl-2-N-phenyldibenzothiophene-2,8-diamine
CID 170044237
N-dibenzothiophen-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-amine
CID 170779146
N-chrysen-6-yl-N-phenylnaphtho[2,1-b][1]benzofuran-10-amine
CID 170140340
N-benzo[c]phenanthren-5-yl-N-(4-naphthalen-1-ylphenyl)dibenzofuran-2-amine
CID 167183035
N-(7-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 177100194
N-chrysen-6-yl-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine
CID 170140481
N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-2-amine
CID 170041268
8-N-naphtho[2,1-b][1]benzothiol-5-yl-6-N,6-N,8-N-triphenylnaphtho[1,2-b][1]benzofuran-6,8-diamine
CID 139525359

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N(c2ccc3oc4ccccc4c3c2)c2cc3sc4ccc5ccccc5c4c3c3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is BAAVGXKVRDORTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23NOS/c1-2-11-25(12-3-1)39(26-19-20-34-31(22-26)29-15-8-9-17-33(29)40-34)32-23-36-38(30-16-7-6-14-28(30)32)37-27-13-5-4-10-24(27)18-21-35(37)41-36/h1-23H.
What are the key properties of 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?
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 has a molecular weight of 541.68 g/mol, XLogP of 11.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90263852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).