5-bromo-N-[6,7-dimethoxy-5-(4-phenylphenyl)naphthalen-1-yl]-2-methoxybicyclo[4.2.0]octa-1,3,5-trien-7-imine

C33H26BrNO3 — CID 91418436

IUPAC5-bromo-N-[6,7-dimethoxy-5-(4-phenylphenyl)naphthalen-1-yl]-2-methoxybicyclo[4.2.0]octa-1,3,5-trien-7-imine
SMILESCOc1ccc(Br)c2c1C/C2=N\c1cccc2c(-c3ccc(-c4ccccc4)cc3)c(OC)c(OC)cc12
InChIInChI=1S/C33H26BrNO3/c1-36-29-17-16-26(34)32-25(29)18-28(32)35-27-11-7-10-23-24(27)19-30(37-2)33(38-3)31(23)22-14-12-21(13-15-22)20-8-5-4-6-9-20/h4-17,19H,18H2,1-3H3/b35-28+
InChIKeyKSUKRWFTOQAVMT-AWQADKOQSA-N
MW564.48 g/mol
LogP8.64
Rot. Bonds6

About 5-bromo-N-[6,7-dimethoxy-5-(4-phenylphenyl)naphthalen-1-yl]-2-methoxybicyclo[4.2.0]octa-1,3,5-trien-7-imine

5-bromo-N-[6,7-dimethoxy-5-(4-phenylphenyl)naphthalen-1-yl]-2-methoxybicyclo[4.2.0]octa-1,3,5-trien-7-imine (PubChem CID 91418436) has the molecular formula C33H26BrNO3 and a molecular weight of 564.48 g/mol. Its IUPAC name is 5-bromo-N-[6,7-dimethoxy-5-(4-phenylphenyl)naphthalen-1-yl]-2-methoxybicyclo[4.2.0]octa-1,3,5-trien-7-imine.

Molecular Properties

Compound Name5-bromo-N-[6,7-dimethoxy-5-(4-phenylphenyl)naphthalen-1-yl]-2-methoxybicyclo[4.2.0]octa-1,3,5-trien-7-imine
PubChem CID91418436
Molecular FormulaC33H26BrNO3
Molecular Weight564.48 g/mol
Exact Mass563.11
IUPAC Name5-bromo-N-[6,7-dimethoxy-5-(4-phenylphenyl)naphthalen-1-yl]-2-methoxybicyclo[4.2.0]octa-1,3,5-trien-7-imine
SMILESCOc1ccc(Br)c2c1C/C2=N\c1cccc2c(-c3ccc(-c4ccccc4)cc3)c(OC)c(OC)cc12
InChIInChI=1S/C33H26BrNO3/c1-36-29-17-16-26(34)32-25(29)18-28(32)35-27-11-7-10-23-24(27)19-30(37-2)33(38-3)31(23)22-14-12-21(13-15-22)20-8-5-4-6-9-20/h4-17,19H,18H2,1-3H3/b35-28+
InChIKeyKSUKRWFTOQAVMT-AWQADKOQSA-N
XLogP8.64
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.48
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dimethoxy-5-nitrosonaphthalen-1-yl)benzenethiol
CID 88572567
2,3,7,8-tetramethoxy-1-(4-phenylphenyl)-5,6-dihydrobenzo[c]phenanthridine
CID 70875912
4-methoxy-1-phenylnaphthalene-2-carbonitrile
CID 24974972
1-bromo-2,4-dimethoxy-3-(3-methylphenyl)benzene
CID 69450374
2-bromo-1,5-diphenylnaphthalene
CID 151219603
2,3-dimethoxy-9,10-diphenylphenanthrene
CID 86084534
1-bromo-4-methoxynaphthalene;ethane
CID 143974048
1,2,3-trimethoxy-5-[2-phenyl-6-(3,4,5-trimethoxyphenyl)phenyl]benzene
CID 174734654
3,4-dimethoxy-2-phenylbenzonitrile
CID 67635985
1-bromo-3-fluoro-2-(2-methoxy-4-phenylphenyl)benzene
CID 118507663
(3-phenylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 53364048
9-[4-(3-bromophenyl)phenyl]-10-phenylanthracene
CID 86607954

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[6,7-dimethoxy-5-(4-phenylphenyl)naphthalen-1-yl]-2-methoxybicyclo[4.2.0]octa-1,3,5-trien-7-imine?
The IUPAC name of 5-bromo-N-[6,7-dimethoxy-5-(4-phenylphenyl)naphthalen-1-yl]-2-methoxybicyclo[4.2.0]octa-1,3,5-trien-7-imine (CID 91418436) is 5-bromo-N-[6,7-dimethoxy-5-(4-phenylphenyl)naphthalen-1-yl]-2-methoxybicyclo[4.2.0]octa-1,3,5-trien-7-imine.
What is the SMILES notation for 5-bromo-N-[6,7-dimethoxy-5-(4-phenylphenyl)naphthalen-1-yl]-2-methoxybicyclo[4.2.0]octa-1,3,5-trien-7-imine?
The canonical SMILES for 5-bromo-N-[6,7-dimethoxy-5-(4-phenylphenyl)naphthalen-1-yl]-2-methoxybicyclo[4.2.0]octa-1,3,5-trien-7-imine is COc1ccc(Br)c2c1C/C2=N\c1cccc2c(-c3ccc(-c4ccccc4)cc3)c(OC)c(OC)cc12.
What is the InChIKey of 5-bromo-N-[6,7-dimethoxy-5-(4-phenylphenyl)naphthalen-1-yl]-2-methoxybicyclo[4.2.0]octa-1,3,5-trien-7-imine?
The InChIKey is KSUKRWFTOQAVMT-AWQADKOQSA-N. The full InChI is InChI=1S/C33H26BrNO3/c1-36-29-17-16-26(34)32-25(29)18-28(32)35-27-11-7-10-23-24(27)19-30(37-2)33(38-3)31(23)22-14-12-21(13-15-22)20-8-5-4-6-9-20/h4-17,19H,18H2,1-3H3/b35-28+.
What are the key properties of 5-bromo-N-[6,7-dimethoxy-5-(4-phenylphenyl)naphthalen-1-yl]-2-methoxybicyclo[4.2.0]octa-1,3,5-trien-7-imine?
5-bromo-N-[6,7-dimethoxy-5-(4-phenylphenyl)naphthalen-1-yl]-2-methoxybicyclo[4.2.0]octa-1,3,5-trien-7-imine has a molecular weight of 564.48 g/mol, XLogP of 8.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[6,7-dimethoxy-5-(4-phenylphenyl)naphthalen-1-yl]-2-methoxybicyclo[4.2.0]octa-1,3,5-trien-7-imine is sourced from PubChem (CID 91418436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).