N-(2,4-diphenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine

C48H31NOS — CID 160647753

IUPACN-(2,4-diphenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3-c3ccccc3)c3cc4sc5ccccc5c4c4oc5ccccc5c34)cc2)cc1
InChIInChI=1S/C48H31NOS/c1-4-14-32(15-5-1)34-24-27-37(28-25-34)49(41-29-26-36(33-16-6-2-7-17-33)30-40(41)35-18-8-3-9-19-35)42-31-45-47(39-21-11-13-23-44(39)51-45)48-46(42)38-20-10-12-22-43(38)50-48/h1-31H
InChIKeyJRGJSXHEUWSLBF-UHFFFAOYSA-N
MW669.85 g/mol
LogP14.42
Rot. Bonds6

About N-(2,4-diphenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine

N-(2,4-diphenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine (PubChem CID 160647753) has the molecular formula C48H31NOS and a molecular weight of 669.85 g/mol. Its IUPAC name is N-(2,4-diphenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine.

Molecular Properties

Compound NameN-(2,4-diphenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine
PubChem CID160647753
Molecular FormulaC48H31NOS
Molecular Weight669.85 g/mol
Exact Mass669.21
IUPAC NameN-(2,4-diphenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3-c3ccccc3)c3cc4sc5ccccc5c4c4oc5ccccc5c34)cc2)cc1
InChIInChI=1S/C48H31NOS/c1-4-14-32(15-5-1)34-24-27-37(28-25-34)49(41-29-26-36(33-16-6-2-7-17-33)30-40(41)35-18-8-3-9-19-35)42-31-45-47(39-21-11-13-23-44(39)51-45)48-46(42)38-20-10-12-22-43(38)50-48/h1-31H
InChIKeyJRGJSXHEUWSLBF-UHFFFAOYSA-N
XLogP14.42
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.85
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(2,4-diphenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine with MolForge

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Related Compounds

N-(2,4-diphenylphenyl)-N-phenyl-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-amine
CID 160840635
N-(2,4-diphenylphenyl)-N-phenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine
CID 176592411
N,N-di(dibenzofuran-3-yl)-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-12-amine;N,N-di(dibenzothiophen-3-yl)-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-12-amine;N-(7-phenyldibenzofuran-3-yl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine
CID 158563850
N-(4-naphtho[2,1-b][1]benzofuran-2-yl-2-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170126820
N,N-di(dibenzothiophen-3-yl)-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-12-amine
CID 158563852
N-(1-phenyldibenzothiophen-4-yl)-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 171435266
N-[4-[4-(N-dibenzofuran-4-yl-4-phenylanilino)-3-phenylphenyl]phenyl]-N-phenyldibenzofuran-4-amine
CID 146582246
N-(2,4-diphenylphenyl)-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069317
N-(4-dibenzothiophen-2-ylphenyl)-1-phenyl-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 171434776
N-dibenzothiophen-1-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-4-amine
CID 168805096
N-dibenzothiophen-1-yl-4-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069291
N-[4-[4-(N-dibenzofuran-1-ylanilino)-3-phenylphenyl]phenyl]-N-phenyldibenzofuran-1-amine
CID 146582237

Frequently Asked Questions

What is the IUPAC name of N-(2,4-diphenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine?
The IUPAC name of N-(2,4-diphenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine (CID 160647753) is N-(2,4-diphenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine.
What is the SMILES notation for N-(2,4-diphenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine?
The canonical SMILES for N-(2,4-diphenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3-c3ccccc3)c3cc4sc5ccccc5c4c4oc5ccccc5c34)cc2)cc1.
What is the InChIKey of N-(2,4-diphenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine?
The InChIKey is JRGJSXHEUWSLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NOS/c1-4-14-32(15-5-1)34-24-27-37(28-25-34)49(41-29-26-36(33-16-6-2-7-17-33)30-40(41)35-18-8-3-9-19-35)42-31-45-47(39-21-11-13-23-44(39)51-45)48-46(42)38-20-10-12-22-43(38)50-48/h1-31H.
What are the key properties of N-(2,4-diphenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine?
N-(2,4-diphenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine has a molecular weight of 669.85 g/mol, XLogP of 14.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-diphenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-amine is sourced from PubChem (CID 160647753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).