4-N-dibenzothiophen-4-yl-4-N,7-N,7-N,2-tetraphenylbenzo[f][1,3]benzoxazole-4,7-diamine

C47H31N3OS — CID 170247988

IUPAC4-N-dibenzothiophen-4-yl-4-N,7-N,7-N,2-tetraphenylbenzo[f][1,3]benzoxazole-4,7-diamine
SMILESc1ccc(-c2nc3c(N(c4ccccc4)c4cccc5c4sc4ccccc45)c4ccc(N(c5ccccc5)c5ccccc5)cc4cc3o2)cc1
InChIInChI=1S/C47H31N3OS/c1-5-16-32(17-6-1)47-48-44-42(51-47)31-33-30-37(49(34-18-7-2-8-19-34)35-20-9-3-10-21-35)28-29-38(33)45(44)50(36-22-11-4-12-23-36)41-26-15-25-40-39-24-13-14-27-43(39)52-46(40)41/h1-31H
InChIKeyNKBXOXPSSNNCMQ-UHFFFAOYSA-N
MW685.85 g/mol
LogP13.96
Rot. Bonds7

About 4-N-dibenzothiophen-4-yl-4-N,7-N,7-N,2-tetraphenylbenzo[f][1,3]benzoxazole-4,7-diamine

4-N-dibenzothiophen-4-yl-4-N,7-N,7-N,2-tetraphenylbenzo[f][1,3]benzoxazole-4,7-diamine (PubChem CID 170247988) has the molecular formula C47H31N3OS and a molecular weight of 685.85 g/mol. Its IUPAC name is 4-N-dibenzothiophen-4-yl-4-N,7-N,7-N,2-tetraphenylbenzo[f][1,3]benzoxazole-4,7-diamine.

Molecular Properties

Compound Name4-N-dibenzothiophen-4-yl-4-N,7-N,7-N,2-tetraphenylbenzo[f][1,3]benzoxazole-4,7-diamine
PubChem CID170247988
Molecular FormulaC47H31N3OS
Molecular Weight685.85 g/mol
Exact Mass685.22
IUPAC Name4-N-dibenzothiophen-4-yl-4-N,7-N,7-N,2-tetraphenylbenzo[f][1,3]benzoxazole-4,7-diamine
SMILESc1ccc(-c2nc3c(N(c4ccccc4)c4cccc5c4sc4ccccc45)c4ccc(N(c5ccccc5)c5ccccc5)cc4cc3o2)cc1
InChIInChI=1S/C47H31N3OS/c1-5-16-32(17-6-1)47-48-44-42(51-47)31-33-30-37(49(34-18-7-2-8-19-34)35-20-9-3-10-21-35)28-29-38(33)45(44)50(36-22-11-4-12-23-36)41-26-15-25-40-39-24-13-14-27-43(39)52-46(40)41/h1-31H
InChIKeyNKBXOXPSSNNCMQ-UHFFFAOYSA-N
XLogP13.96
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.85
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-N,6-N-di(dibenzothiophen-4-yl)-6-N,2-diphenyl-4-N-(4-phenylphenyl)-1,3-benzoxazole-4,6-diamine
CID 170248158
4-N-dibenzofuran-2-yl-4-N,7-N,2-triphenyl-7-N-(4-phenylphenyl)benzo[f][1,3]benzoxazole-4,7-diamine
CID 170248015
7-N-dibenzofuran-2-yl-4-N,7-N,2-triphenyl-4-N-(4-phenylphenyl)benzo[f][1,3]benzoxazole-4,7-diamine
CID 170247915
N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-10-amine
CID 171455318
N-dibenzothiophen-4-yl-N-(4-naphthalen-1-ylphenyl)-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167123941
7-N,17-N-di(dibenzothiophen-4-yl)-7-N,17-N-diphenyl-10,14-dioxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-7,17-diamine
CID 163985354
N-dibenzothiophen-4-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
CID 176631678
N-dibenzofuran-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine
CID 171456221
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine
CID 171455178
N-[3-[3-[dibenzofuran-3-yl(dibenzothiophen-4-yl)amino]phenyl]phenyl]-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 167086280
9-N-dibenzofuran-2-yl-4-N-dibenzothiophen-4-yl-4-N,9-N,2-triphenylbenzo[g][1,3]benzoxazole-4,9-diamine
CID 170248032
N-dibenzothiophen-4-yl-2-phenyl-N-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-e][1,3]benzoxazol-8-amine
CID 167123312

Frequently Asked Questions

What is the IUPAC name of 4-N-dibenzothiophen-4-yl-4-N,7-N,7-N,2-tetraphenylbenzo[f][1,3]benzoxazole-4,7-diamine?
The IUPAC name of 4-N-dibenzothiophen-4-yl-4-N,7-N,7-N,2-tetraphenylbenzo[f][1,3]benzoxazole-4,7-diamine (CID 170247988) is 4-N-dibenzothiophen-4-yl-4-N,7-N,7-N,2-tetraphenylbenzo[f][1,3]benzoxazole-4,7-diamine.
What is the SMILES notation for 4-N-dibenzothiophen-4-yl-4-N,7-N,7-N,2-tetraphenylbenzo[f][1,3]benzoxazole-4,7-diamine?
The canonical SMILES for 4-N-dibenzothiophen-4-yl-4-N,7-N,7-N,2-tetraphenylbenzo[f][1,3]benzoxazole-4,7-diamine is c1ccc(-c2nc3c(N(c4ccccc4)c4cccc5c4sc4ccccc45)c4ccc(N(c5ccccc5)c5ccccc5)cc4cc3o2)cc1.
What is the InChIKey of 4-N-dibenzothiophen-4-yl-4-N,7-N,7-N,2-tetraphenylbenzo[f][1,3]benzoxazole-4,7-diamine?
The InChIKey is NKBXOXPSSNNCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3OS/c1-5-16-32(17-6-1)47-48-44-42(51-47)31-33-30-37(49(34-18-7-2-8-19-34)35-20-9-3-10-21-35)28-29-38(33)45(44)50(36-22-11-4-12-23-36)41-26-15-25-40-39-24-13-14-27-43(39)52-46(40)41/h1-31H.
What are the key properties of 4-N-dibenzothiophen-4-yl-4-N,7-N,7-N,2-tetraphenylbenzo[f][1,3]benzoxazole-4,7-diamine?
4-N-dibenzothiophen-4-yl-4-N,7-N,7-N,2-tetraphenylbenzo[f][1,3]benzoxazole-4,7-diamine has a molecular weight of 685.85 g/mol, XLogP of 13.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-dibenzothiophen-4-yl-4-N,7-N,7-N,2-tetraphenylbenzo[f][1,3]benzoxazole-4,7-diamine is sourced from PubChem (CID 170247988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).