N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)aniline

C42H25N5O3 — CID 168765489

IUPACN,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)aniline
SMILESc1ccc2oc(-c3ccc(N(c4ccc(-c5cnc6c(c5)oc5ncccc56)cc4)c4ccc(-c5nc6ccccc6o5)cc4)cc3)nc2c1
InChIInChI=1S/C42H25N5O3/c1-3-9-36-34(7-1)45-40(48-36)27-13-19-31(20-14-27)47(32-21-15-28(16-22-32)41-46-35-8-2-4-10-37(35)49-41)30-17-11-26(12-18-30)29-24-38-39(44-25-29)33-6-5-23-43-42(33)50-38/h1-25H
InChIKeyDSBJPOMHNRNVJQ-UHFFFAOYSA-N
MW647.69 g/mol
LogP11.13
Rot. Bonds6

About N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)aniline

N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)aniline (PubChem CID 168765489) has the molecular formula C42H25N5O3 and a molecular weight of 647.69 g/mol. Its IUPAC name is N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)aniline.

Molecular Properties

Compound NameN,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)aniline
PubChem CID168765489
Molecular FormulaC42H25N5O3
Molecular Weight647.69 g/mol
Exact Mass647.20
IUPAC NameN,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)aniline
SMILESc1ccc2oc(-c3ccc(N(c4ccc(-c5cnc6c(c5)oc5ncccc56)cc4)c4ccc(-c5nc6ccccc6o5)cc4)cc3)nc2c1
InChIInChI=1S/C42H25N5O3/c1-3-9-36-34(7-1)45-40(48-36)27-13-19-31(20-14-27)47(32-21-15-28(16-22-32)41-46-35-8-2-4-10-37(35)49-41)30-17-11-26(12-18-30)29-24-38-39(44-25-29)33-6-5-23-43-42(33)50-38/h1-25H
InChIKeyDSBJPOMHNRNVJQ-UHFFFAOYSA-N
XLogP11.13
TPSA94.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.69
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)aniline with MolForge

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Related Compounds

N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 155402925
4-([1]benzofuro[2,3-b]pyridin-7-yl)-N,N-bis[4-(1,5-naphthyridin-3-yl)phenyl]aniline
CID 168765872
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
CID 155402825
5-quinolin-2-yl-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 168747131
4-[4-[7-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]phenyl]-N,N-diphenylaniline
CID 171755146
6-([1]benzofuro[3,2-b]quinoxalin-3-yl)-N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]naphthalen-2-amine
CID 168765740
N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline
CID 163542114
N-[4-(4-anthracen-2-ylphenyl)phenyl]-N-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 165150218
7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine
CID 171736391
N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-phenyl-4-pyrido[2,3-g]quinolin-2-ylaniline
CID 165150202
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-dibenzofuran-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline
CID 171463436

Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)aniline?
The IUPAC name of N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)aniline (CID 168765489) is N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)aniline.
What is the SMILES notation for N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)aniline?
The canonical SMILES for N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)aniline is c1ccc2oc(-c3ccc(N(c4ccc(-c5cnc6c(c5)oc5ncccc56)cc4)c4ccc(-c5nc6ccccc6o5)cc4)cc3)nc2c1.
What is the InChIKey of N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)aniline?
The InChIKey is DSBJPOMHNRNVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N5O3/c1-3-9-36-34(7-1)45-40(48-36)27-13-19-31(20-14-27)47(32-21-15-28(16-22-32)41-46-35-8-2-4-10-37(35)49-41)30-17-11-26(12-18-30)29-24-38-39(44-25-29)33-6-5-23-43-42(33)50-38/h1-25H.
What are the key properties of N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)aniline?
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)aniline has a molecular weight of 647.69 g/mol, XLogP of 11.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)aniline is sourced from PubChem (CID 168765489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).