14-(4-bromonaphthalen-1-yl)-15-methyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene

C30H20BrNS — CID 135199055

IUPAC14-(4-bromonaphthalen-1-yl)-15-methyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene
SMILESCN1c2ccccc2-c2c(ccc3c2sc2ccccc23)C1c1ccc(Br)c2ccccc12
InChIInChI=1S/C30H20BrNS/c1-32-26-12-6-4-11-23(26)28-24(15-14-22-20-10-5-7-13-27(20)33-30(22)28)29(32)21-16-17-25(31)19-9-3-2-8-18(19)21/h2-17,29H,1H3
InChIKeyLEQXOVJOONGUCA-UHFFFAOYSA-N
MW506.47 g/mol
LogP9.18
Rot. Bonds1

About 14-(4-bromonaphthalen-1-yl)-15-methyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene

14-(4-bromonaphthalen-1-yl)-15-methyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene (PubChem CID 135199055) has the molecular formula C30H20BrNS and a molecular weight of 506.47 g/mol. Its IUPAC name is 14-(4-bromonaphthalen-1-yl)-15-methyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene.

Molecular Properties

Compound Name14-(4-bromonaphthalen-1-yl)-15-methyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene
PubChem CID135199055
Molecular FormulaC30H20BrNS
Molecular Weight506.47 g/mol
Exact Mass505.05
IUPAC Name14-(4-bromonaphthalen-1-yl)-15-methyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene
SMILESCN1c2ccccc2-c2c(ccc3c2sc2ccccc23)C1c1ccc(Br)c2ccccc12
InChIInChI=1S/C30H20BrNS/c1-32-26-12-6-4-11-23(26)28-24(15-14-22-20-10-5-7-13-27(20)33-30(22)28)29(32)21-16-17-25(31)19-9-3-2-8-18(19)21/h2-17,29H,1H3
InChIKeyLEQXOVJOONGUCA-UHFFFAOYSA-N
XLogP9.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.47
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 14-(4-bromonaphthalen-1-yl)-15-methyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(4-bromonaphthalen-1-yl)-15-methyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene?
The IUPAC name of 14-(4-bromonaphthalen-1-yl)-15-methyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene (CID 135199055) is 14-(4-bromonaphthalen-1-yl)-15-methyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene.
What is the SMILES notation for 14-(4-bromonaphthalen-1-yl)-15-methyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene?
The canonical SMILES for 14-(4-bromonaphthalen-1-yl)-15-methyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene is CN1c2ccccc2-c2c(ccc3c2sc2ccccc23)C1c1ccc(Br)c2ccccc12.
What is the InChIKey of 14-(4-bromonaphthalen-1-yl)-15-methyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene?
The InChIKey is LEQXOVJOONGUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20BrNS/c1-32-26-12-6-4-11-23(26)28-24(15-14-22-20-10-5-7-13-27(20)33-30(22)28)29(32)21-16-17-25(31)19-9-3-2-8-18(19)21/h2-17,29H,1H3.
What are the key properties of 14-(4-bromonaphthalen-1-yl)-15-methyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene?
14-(4-bromonaphthalen-1-yl)-15-methyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene has a molecular weight of 506.47 g/mol, XLogP of 9.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-bromonaphthalen-1-yl)-15-methyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaene is sourced from PubChem (CID 135199055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).