12-bromo-18-(3-bromophenyl)-7-methyl-17-azahexacyclo[18.2.1.02,19.03,16.04,9.010,15]tricosa-2,4(9),5,7,10(15),11,13,16,18-nonaene

C29H21Br2N — CID 123737942

IUPAC12-bromo-18-(3-bromophenyl)-7-methyl-17-azahexacyclo[18.2.1.02,19.03,16.04,9.010,15]tricosa-2,4(9),5,7,10(15),11,13,16,18-nonaene
SMILESCc1ccc2c(c1)c1cc(Br)ccc1c1nc(-c3cccc(Br)c3)c3c(c21)C1CCC3C1
InChIInChI=1S/C29H21Br2N/c1-15-5-9-21-23(11-15)24-14-20(31)8-10-22(24)29-27(21)25-16-6-7-17(12-16)26(25)28(32-29)18-3-2-4-19(30)13-18/h2-5,8-11,13-14,16-17H,6-7,12H2,1H3
InChIKeyOVQHOXSHLWIWND-UHFFFAOYSA-N
MW543.30 g/mol
LogP9.41
Rot. Bonds1

About 12-bromo-18-(3-bromophenyl)-7-methyl-17-azahexacyclo[18.2.1.02,19.03,16.04,9.010,15]tricosa-2,4(9),5,7,10(15),11,13,16,18-nonaene

12-bromo-18-(3-bromophenyl)-7-methyl-17-azahexacyclo[18.2.1.02,19.03,16.04,9.010,15]tricosa-2,4(9),5,7,10(15),11,13,16,18-nonaene (PubChem CID 123737942) has the molecular formula C29H21Br2N and a molecular weight of 543.30 g/mol. Its IUPAC name is 12-bromo-18-(3-bromophenyl)-7-methyl-17-azahexacyclo[18.2.1.02,19.03,16.04,9.010,15]tricosa-2,4(9),5,7,10(15),11,13,16,18-nonaene.

Molecular Properties

Compound Name12-bromo-18-(3-bromophenyl)-7-methyl-17-azahexacyclo[18.2.1.02,19.03,16.04,9.010,15]tricosa-2,4(9),5,7,10(15),11,13,16,18-nonaene
PubChem CID123737942
Molecular FormulaC29H21Br2N
Molecular Weight543.30 g/mol
Exact Mass541.00
IUPAC Name12-bromo-18-(3-bromophenyl)-7-methyl-17-azahexacyclo[18.2.1.02,19.03,16.04,9.010,15]tricosa-2,4(9),5,7,10(15),11,13,16,18-nonaene
SMILESCc1ccc2c(c1)c1cc(Br)ccc1c1nc(-c3cccc(Br)c3)c3c(c21)C1CCC3C1
InChIInChI=1S/C29H21Br2N/c1-15-5-9-21-23(11-15)24-14-20(31)8-10-22(24)29-27(21)25-16-6-7-17(12-16)26(25)28(32-29)18-3-2-4-19(30)13-18/h2-5,8-11,13-14,16-17H,6-7,12H2,1H3
InChIKeyOVQHOXSHLWIWND-UHFFFAOYSA-N
XLogP9.41
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.30
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-18-(3-bromophenyl)-7-methyl-17-azahexacyclo[18.2.1.02,19.03,16.04,9.010,15]tricosa-2,4(9),5,7,10(15),11,13,16,18-nonaene?
The IUPAC name of 12-bromo-18-(3-bromophenyl)-7-methyl-17-azahexacyclo[18.2.1.02,19.03,16.04,9.010,15]tricosa-2,4(9),5,7,10(15),11,13,16,18-nonaene (CID 123737942) is 12-bromo-18-(3-bromophenyl)-7-methyl-17-azahexacyclo[18.2.1.02,19.03,16.04,9.010,15]tricosa-2,4(9),5,7,10(15),11,13,16,18-nonaene.
What is the SMILES notation for 12-bromo-18-(3-bromophenyl)-7-methyl-17-azahexacyclo[18.2.1.02,19.03,16.04,9.010,15]tricosa-2,4(9),5,7,10(15),11,13,16,18-nonaene?
The canonical SMILES for 12-bromo-18-(3-bromophenyl)-7-methyl-17-azahexacyclo[18.2.1.02,19.03,16.04,9.010,15]tricosa-2,4(9),5,7,10(15),11,13,16,18-nonaene is Cc1ccc2c(c1)c1cc(Br)ccc1c1nc(-c3cccc(Br)c3)c3c(c21)C1CCC3C1.
What is the InChIKey of 12-bromo-18-(3-bromophenyl)-7-methyl-17-azahexacyclo[18.2.1.02,19.03,16.04,9.010,15]tricosa-2,4(9),5,7,10(15),11,13,16,18-nonaene?
The InChIKey is OVQHOXSHLWIWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Br2N/c1-15-5-9-21-23(11-15)24-14-20(31)8-10-22(24)29-27(21)25-16-6-7-17(12-16)26(25)28(32-29)18-3-2-4-19(30)13-18/h2-5,8-11,13-14,16-17H,6-7,12H2,1H3.
What are the key properties of 12-bromo-18-(3-bromophenyl)-7-methyl-17-azahexacyclo[18.2.1.02,19.03,16.04,9.010,15]tricosa-2,4(9),5,7,10(15),11,13,16,18-nonaene?
12-bromo-18-(3-bromophenyl)-7-methyl-17-azahexacyclo[18.2.1.02,19.03,16.04,9.010,15]tricosa-2,4(9),5,7,10(15),11,13,16,18-nonaene has a molecular weight of 543.30 g/mol, XLogP of 9.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-18-(3-bromophenyl)-7-methyl-17-azahexacyclo[18.2.1.02,19.03,16.04,9.010,15]tricosa-2,4(9),5,7,10(15),11,13,16,18-nonaene is sourced from PubChem (CID 123737942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).