N-(2-phenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine

C42H27NOS — CID 165017438

IUPACN-(2-phenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3-c3ccccc3)c3cccc4c3oc3c4ccc4sc5ccccc5c43)cc2)cc1
InChIInChI=1S/C42H27NOS/c1-3-12-28(13-4-1)29-22-24-31(25-23-29)43(36-19-9-7-16-32(36)30-14-5-2-6-15-30)37-20-11-18-33-34-26-27-39-40(42(34)44-41(33)37)35-17-8-10-21-38(35)45-39/h1-27H
InChIKeyWUYZYKQHZDSOLB-UHFFFAOYSA-N
MW593.75 g/mol
LogP12.76
Rot. Bonds5

About N-(2-phenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine

N-(2-phenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine (PubChem CID 165017438) has the molecular formula C42H27NOS and a molecular weight of 593.75 g/mol. Its IUPAC name is N-(2-phenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine.

Molecular Properties

Compound NameN-(2-phenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
PubChem CID165017438
Molecular FormulaC42H27NOS
Molecular Weight593.75 g/mol
Exact Mass593.18
IUPAC NameN-(2-phenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3-c3ccccc3)c3cccc4c3oc3c4ccc4sc5ccccc5c43)cc2)cc1
InChIInChI=1S/C42H27NOS/c1-3-12-28(13-4-1)29-22-24-31(25-23-29)43(36-19-9-7-16-32(36)30-14-5-2-6-15-30)37-20-11-18-33-34-26-27-39-40(42(34)44-41(33)37)35-17-8-10-21-38(35)45-39/h1-27H
InChIKeyWUYZYKQHZDSOLB-UHFFFAOYSA-N
XLogP12.76
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.75
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(2-phenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine with MolForge

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Related Compounds

N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine;N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
CID 164999063
N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
CID 170038276
N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline
CID 164952345
N-dibenzothiophen-4-yl-N-(4-dibenzothiophen-1-ylphenyl)-6-phenyldibenzofuran-4-amine
CID 167396325
N-dibenzothiophen-2-yl-6-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 167396326
N-(4-dibenzothiophen-2-ylphenyl)-6-phenyl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 167397670
N-(4-dibenzothiophen-3-ylphenyl)-N-(2-naphthalen-2-ylphenyl)-6-phenyldibenzofuran-4-amine
CID 167397552
N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-6-phenyldibenzofuran-4-amine
CID 167396879
N,N-bis(4-naphthalen-2-ylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)aniline
CID 164988381
N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 165040443
N-dibenzothiophen-2-yl-N-[2-(4-phenylphenyl)phenyl]dibenzofuran-4-amine;N-dibenzothiophen-2-yl-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-4-amine;N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-amine;N-dibenzothiophen-2-yl-N-(4-triphenylen-2-ylphenyl)dibenzofuran-4-amine
CID 163977940
N-dibenzofuran-4-yl-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]dibenzofuran-4-amine
CID 164988843

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine?
The IUPAC name of N-(2-phenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine (CID 165017438) is N-(2-phenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine.
What is the SMILES notation for N-(2-phenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine?
The canonical SMILES for N-(2-phenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine is c1ccc(-c2ccc(N(c3ccccc3-c3ccccc3)c3cccc4c3oc3c4ccc4sc5ccccc5c43)cc2)cc1.
What is the InChIKey of N-(2-phenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine?
The InChIKey is WUYZYKQHZDSOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NOS/c1-3-12-28(13-4-1)29-22-24-31(25-23-29)43(36-19-9-7-16-32(36)30-14-5-2-6-15-30)37-20-11-18-33-34-26-27-39-40(42(34)44-41(33)37)35-17-8-10-21-38(35)45-39/h1-27H.
What are the key properties of N-(2-phenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine?
N-(2-phenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine has a molecular weight of 593.75 g/mol, XLogP of 12.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine is sourced from PubChem (CID 165017438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).