N-dibenzothiophen-4-yl-N-[4-(9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-19-yl)phenyl]dibenzothiophen-4-amine

C48H27NOS3 — CID 153300611

IUPACN-dibenzothiophen-4-yl-N-[4-(9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-19-yl)phenyl]dibenzothiophen-4-amine
SMILESc1ccc2c(c1)oc1ccc3sc4cccc(-c5ccc(N(c6cccc7c6sc6ccccc67)c6cccc7c6sc6ccccc67)cc5)c4c3c12
InChIInChI=1S/C48H27NOS3/c1-4-18-38-35(12-1)44-39(50-38)26-27-43-46(44)45-30(13-9-21-42(45)51-43)28-22-24-29(25-23-28)49(36-16-7-14-33-31-10-2-5-19-40(31)52-47(33)36)37-17-8-15-34-32-11-3-6-20-41(32)53-48(34)37/h1-27H
InChIKeyBRIYLQYWJAMCOB-UHFFFAOYSA-N
MW729.95 g/mol
LogP15.83
Rot. Bonds4

About N-dibenzothiophen-4-yl-N-[4-(9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-19-yl)phenyl]dibenzothiophen-4-amine

N-dibenzothiophen-4-yl-N-[4-(9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-19-yl)phenyl]dibenzothiophen-4-amine (PubChem CID 153300611) has the molecular formula C48H27NOS3 and a molecular weight of 729.95 g/mol. Its IUPAC name is N-dibenzothiophen-4-yl-N-[4-(9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-19-yl)phenyl]dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-dibenzothiophen-4-yl-N-[4-(9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-19-yl)phenyl]dibenzothiophen-4-amine
PubChem CID153300611
Molecular FormulaC48H27NOS3
Molecular Weight729.95 g/mol
Exact Mass729.13
IUPAC NameN-dibenzothiophen-4-yl-N-[4-(9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-19-yl)phenyl]dibenzothiophen-4-amine
SMILESc1ccc2c(c1)oc1ccc3sc4cccc(-c5ccc(N(c6cccc7c6sc6ccccc67)c6cccc7c6sc6ccccc67)cc5)c4c3c12
InChIInChI=1S/C48H27NOS3/c1-4-18-38-35(12-1)44-39(50-38)26-27-43-46(44)45-30(13-9-21-42(45)51-43)28-22-24-29(25-23-28)49(36-16-7-14-33-31-10-2-5-19-40(31)52-47(33)36)37-17-8-15-34-32-11-3-6-20-41(32)53-48(34)37/h1-27H
InChIKeyBRIYLQYWJAMCOB-UHFFFAOYSA-N
XLogP15.83
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.95
LogP ≤ 515.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-dibenzothiophen-4-yl-N-[4-(9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-19-yl)phenyl]dibenzothiophen-4-amine with MolForge

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Related Compounds

N-(4-dibenzothiophen-4-ylphenyl)-N-(6-phenyldibenzothiophen-4-yl)dibenzofuran-1-amine
CID 167397298
N-(4-dibenzofuran-3-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-4-amine
CID 164949044
N-(4-dibenzofuran-1-ylphenyl)-N-dibenzothiophen-4-yl-6-phenyldibenzofuran-4-amine
CID 167397291
N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzofuran-4-ylphenyl)dibenzothiophen-4-amine
CID 170032627
N-dibenzofuran-1-yl-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]dibenzofuran-3-amine;N-dibenzofuran-3-yl-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]dibenzofuran-3-amine;N-dibenzofuran-4-yl-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]dibenzofuran-4-amine;N-dibenzothiophen-4-yl-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]dibenzofuran-4-amine
CID 164954908
N-(4-dibenzofuran-1-ylphenyl)-N-(4-phenylphenyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 164990906
N-dibenzothiophen-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]dibenzothiophen-4-amine
CID 165092142
N-dibenzothiophen-4-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 163662266
N-(4-dibenzofuran-1-ylphenyl)-N-(5-naphthalen-1-yl-2-phenylphenyl)dibenzothiophen-4-amine
CID 167234327
N,N-bis[4-(2-phenylphenyl)phenyl]dibenzofuran-1-amine;N,N-bis[4-(2-phenylphenyl)phenyl]dibenzofuran-4-amine;N,N-bis[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine;N,N-bis[4-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 164985244
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 155187031
N-dibenzothiophen-4-yl-N-[4-(5-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139363076

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-4-yl-N-[4-(9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-19-yl)phenyl]dibenzothiophen-4-amine?
The IUPAC name of N-dibenzothiophen-4-yl-N-[4-(9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-19-yl)phenyl]dibenzothiophen-4-amine (CID 153300611) is N-dibenzothiophen-4-yl-N-[4-(9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-19-yl)phenyl]dibenzothiophen-4-amine.
What is the SMILES notation for N-dibenzothiophen-4-yl-N-[4-(9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-19-yl)phenyl]dibenzothiophen-4-amine?
The canonical SMILES for N-dibenzothiophen-4-yl-N-[4-(9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-19-yl)phenyl]dibenzothiophen-4-amine is c1ccc2c(c1)oc1ccc3sc4cccc(-c5ccc(N(c6cccc7c6sc6ccccc67)c6cccc7c6sc6ccccc67)cc5)c4c3c12.
What is the InChIKey of N-dibenzothiophen-4-yl-N-[4-(9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-19-yl)phenyl]dibenzothiophen-4-amine?
The InChIKey is BRIYLQYWJAMCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27NOS3/c1-4-18-38-35(12-1)44-39(50-38)26-27-43-46(44)45-30(13-9-21-42(45)51-43)28-22-24-29(25-23-28)49(36-16-7-14-33-31-10-2-5-19-40(31)52-47(33)36)37-17-8-15-34-32-11-3-6-20-41(32)53-48(34)37/h1-27H.
What are the key properties of N-dibenzothiophen-4-yl-N-[4-(9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-19-yl)phenyl]dibenzothiophen-4-amine?
N-dibenzothiophen-4-yl-N-[4-(9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-19-yl)phenyl]dibenzothiophen-4-amine has a molecular weight of 729.95 g/mol, XLogP of 15.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-4-yl-N-[4-(9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-19-yl)phenyl]dibenzothiophen-4-amine is sourced from PubChem (CID 153300611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).