N-phenyl-N-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)dibenzofuran-1-amine

C42H25NOS — CID 164721505

IUPACN-phenyl-N-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)dibenzofuran-1-amine
SMILESc1ccc(N(c2ccc3c(ccc4ccc5cc6c(cc5c43)sc3ccccc36)c2)c2cccc3oc4ccccc4c23)cc1
InChIInChI=1S/C42H25NOS/c1-2-9-29(10-3-1)43(36-13-8-15-38-42(36)33-12-4-6-14-37(33)44-38)30-21-22-31-27(23-30)19-17-26-18-20-28-24-35-32-11-5-7-16-39(32)45-40(35)25-34(28)41(26)31/h1-25H
InChIKeyUPGFRIXPWWSLJJ-UHFFFAOYSA-N
MW591.74 g/mol
LogP12.88
Rot. Bonds3

About N-phenyl-N-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)dibenzofuran-1-amine

N-phenyl-N-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)dibenzofuran-1-amine (PubChem CID 164721505) has the molecular formula C42H25NOS and a molecular weight of 591.74 g/mol. Its IUPAC name is N-phenyl-N-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)dibenzofuran-1-amine.

Molecular Properties

Compound NameN-phenyl-N-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)dibenzofuran-1-amine
PubChem CID164721505
Molecular FormulaC42H25NOS
Molecular Weight591.74 g/mol
Exact Mass591.17
IUPAC NameN-phenyl-N-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)dibenzofuran-1-amine
SMILESc1ccc(N(c2ccc3c(ccc4ccc5cc6c(cc5c43)sc3ccccc36)c2)c2cccc3oc4ccccc4c23)cc1
InChIInChI=1S/C42H25NOS/c1-2-9-29(10-3-1)43(36-13-8-15-38-42(36)33-12-4-6-14-37(33)44-38)30-21-22-31-27(23-30)19-17-26-18-20-28-24-35-32-11-5-7-16-39(32)45-40(35)25-34(28)41(26)31/h1-25H
InChIKeyUPGFRIXPWWSLJJ-UHFFFAOYSA-N
XLogP12.88
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-dibenzofuran-1-yl-N-phenyl-22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine;N-dibenzothiophen-1-yl-N-phenyl-22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine;N,N-diphenyl-22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine
CID 164975456
N-(4-phenylphenyl)-N-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-yl)dibenzofuran-3-amine
CID 161049326
1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine
CID 146573630
N-dibenzofuran-1-yl-N-phenyl-18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-amine
CID 163615135
N-dibenzofuran-1-yl-N-phenyl-3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-amine;N-dibenzothiophen-1-yl-N-phenyl-3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-amine;N,N-diphenyl-3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-amine
CID 165091586
N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N-phenyldibenzofuran-1-amine
CID 170040172
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-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)dibenzofuran-1-amine
CID 163686453
N-dibenzothiophen-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-3-amine
CID 170032222
N-dibenzothiophen-3-yl-N-[3-(8-phenylnaphthalen-1-yl)phenyl]dibenzofuran-1-amine
CID 140943716
N,N-diphenyl-17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-amine
CID 164721551
3-N-dibenzothiophen-3-yl-3-N-(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-17-yl)-1-N,1-N-diphenylbenzene-1,3-diamine
CID 159064686

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)dibenzofuran-1-amine?
The IUPAC name of N-phenyl-N-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)dibenzofuran-1-amine (CID 164721505) is N-phenyl-N-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)dibenzofuran-1-amine.
What is the SMILES notation for N-phenyl-N-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)dibenzofuran-1-amine?
The canonical SMILES for N-phenyl-N-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)dibenzofuran-1-amine is c1ccc(N(c2ccc3c(ccc4ccc5cc6c(cc5c43)sc3ccccc36)c2)c2cccc3oc4ccccc4c23)cc1.
What is the InChIKey of N-phenyl-N-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)dibenzofuran-1-amine?
The InChIKey is UPGFRIXPWWSLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25NOS/c1-2-9-29(10-3-1)43(36-13-8-15-38-42(36)33-12-4-6-14-37(33)44-38)30-21-22-31-27(23-30)19-17-26-18-20-28-24-35-32-11-5-7-16-39(32)45-40(35)25-34(28)41(26)31/h1-25H.
What are the key properties of N-phenyl-N-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)dibenzofuran-1-amine?
N-phenyl-N-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)dibenzofuran-1-amine has a molecular weight of 591.74 g/mol, XLogP of 12.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)dibenzofuran-1-amine is sourced from PubChem (CID 164721505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).