7-bromo-24-(cyclohexa-2,4-dien-1-ylmethyl)-21-dibenzothiophen-4-yl-24-methyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-2(10),4(9),5,7,11(16),12,18(23),19,21-nonaene

C43H34BrNS — CID 163668675

IUPAC7-bromo-24-(cyclohexa-2,4-dien-1-ylmethyl)-21-dibenzothiophen-4-yl-24-methyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-2(10),4(9),5,7,11(16),12,18(23),19,21-nonaene
SMILESCC1(CC2C=CC=CC2)c2cc(-c3cccc4c3sc3ccccc34)ccc2C2C3=C(C=CCC3)c3c([nH]c4ccc(Br)cc34)C21
InChIInChI=1S/C43H34BrNS/c1-43(24-25-10-3-2-4-11-25)35-22-26(28-15-9-16-32-29-12-7-8-17-37(29)46-42(28)32)18-20-33(35)38-30-13-5-6-14-31(30)39-34-23-27(44)19-21-36(34)45-41(39)40(38)43/h2-4,6-10,12,14-23,25,38,40,45H,5,11,13,24H2,1H3
InChIKeyJAQIHLFXDJFDSA-UHFFFAOYSA-N
MW676.72 g/mol
LogP12.74
Rot. Bonds3

About 7-bromo-24-(cyclohexa-2,4-dien-1-ylmethyl)-21-dibenzothiophen-4-yl-24-methyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-2(10),4(9),5,7,11(16),12,18(23),19,21-nonaene

7-bromo-24-(cyclohexa-2,4-dien-1-ylmethyl)-21-dibenzothiophen-4-yl-24-methyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-2(10),4(9),5,7,11(16),12,18(23),19,21-nonaene (PubChem CID 163668675) has the molecular formula C43H34BrNS and a molecular weight of 676.72 g/mol. Its IUPAC name is 7-bromo-24-(cyclohexa-2,4-dien-1-ylmethyl)-21-dibenzothiophen-4-yl-24-methyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-2(10),4(9),5,7,11(16),12,18(23),19,21-nonaene.

Molecular Properties

Compound Name7-bromo-24-(cyclohexa-2,4-dien-1-ylmethyl)-21-dibenzothiophen-4-yl-24-methyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-2(10),4(9),5,7,11(16),12,18(23),19,21-nonaene
PubChem CID163668675
Molecular FormulaC43H34BrNS
Molecular Weight676.72 g/mol
Exact Mass675.16
IUPAC Name7-bromo-24-(cyclohexa-2,4-dien-1-ylmethyl)-21-dibenzothiophen-4-yl-24-methyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-2(10),4(9),5,7,11(16),12,18(23),19,21-nonaene
SMILESCC1(CC2C=CC=CC2)c2cc(-c3cccc4c3sc3ccccc34)ccc2C2C3=C(C=CCC3)c3c([nH]c4ccc(Br)cc34)C21
InChIInChI=1S/C43H34BrNS/c1-43(24-25-10-3-2-4-11-25)35-22-26(28-15-9-16-32-29-12-7-8-17-37(29)46-42(28)32)18-20-33(35)38-30-13-5-6-14-31(30)39-34-23-27(44)19-21-36(34)45-41(39)40(38)43/h2-4,6-10,12,14-23,25,38,40,45H,5,11,13,24H2,1H3
InChIKeyJAQIHLFXDJFDSA-UHFFFAOYSA-N
XLogP12.74
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.72
LogP ≤ 512.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 7-bromo-24-(cyclohexa-2,4-dien-1-ylmethyl)-21-dibenzothiophen-4-yl-24-methyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-2(10),4(9),5,7,11(16),12,18(23),19,21-nonaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-24-(cyclohexa-2,4-dien-1-ylmethyl)-21-dibenzothiophen-4-yl-24-methyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-2(10),4(9),5,7,11(16),12,18(23),19,21-nonaene?
The IUPAC name of 7-bromo-24-(cyclohexa-2,4-dien-1-ylmethyl)-21-dibenzothiophen-4-yl-24-methyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-2(10),4(9),5,7,11(16),12,18(23),19,21-nonaene (CID 163668675) is 7-bromo-24-(cyclohexa-2,4-dien-1-ylmethyl)-21-dibenzothiophen-4-yl-24-methyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-2(10),4(9),5,7,11(16),12,18(23),19,21-nonaene.
What is the SMILES notation for 7-bromo-24-(cyclohexa-2,4-dien-1-ylmethyl)-21-dibenzothiophen-4-yl-24-methyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-2(10),4(9),5,7,11(16),12,18(23),19,21-nonaene?
The canonical SMILES for 7-bromo-24-(cyclohexa-2,4-dien-1-ylmethyl)-21-dibenzothiophen-4-yl-24-methyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-2(10),4(9),5,7,11(16),12,18(23),19,21-nonaene is CC1(CC2C=CC=CC2)c2cc(-c3cccc4c3sc3ccccc34)ccc2C2C3=C(C=CCC3)c3c([nH]c4ccc(Br)cc34)C21.
What is the InChIKey of 7-bromo-24-(cyclohexa-2,4-dien-1-ylmethyl)-21-dibenzothiophen-4-yl-24-methyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-2(10),4(9),5,7,11(16),12,18(23),19,21-nonaene?
The InChIKey is JAQIHLFXDJFDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34BrNS/c1-43(24-25-10-3-2-4-11-25)35-22-26(28-15-9-16-32-29-12-7-8-17-37(29)46-42(28)32)18-20-33(35)38-30-13-5-6-14-31(30)39-34-23-27(44)19-21-36(34)45-41(39)40(38)43/h2-4,6-10,12,14-23,25,38,40,45H,5,11,13,24H2,1H3.
What are the key properties of 7-bromo-24-(cyclohexa-2,4-dien-1-ylmethyl)-21-dibenzothiophen-4-yl-24-methyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-2(10),4(9),5,7,11(16),12,18(23),19,21-nonaene?
7-bromo-24-(cyclohexa-2,4-dien-1-ylmethyl)-21-dibenzothiophen-4-yl-24-methyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-2(10),4(9),5,7,11(16),12,18(23),19,21-nonaene has a molecular weight of 676.72 g/mol, XLogP of 12.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-24-(cyclohexa-2,4-dien-1-ylmethyl)-21-dibenzothiophen-4-yl-24-methyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-2(10),4(9),5,7,11(16),12,18(23),19,21-nonaene is sourced from PubChem (CID 163668675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).